2-(4-氨基苯基硫基)乙酸

2-(4-氨基苯基硫基)乙酸 基本信息
CAS号 104-18-7 分子式 C8H9NO2S
分子量 183.22800 精确质量  183.03500
PSA  88.62000 LogP  2.02670

基本信息 展开↓

CAS号:
104-18-7
3D弹球模型:
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分子式:
C8H9NO2S
分子量:
183.22800
中文名称:
2-(4-氨基苯基硫基)乙酸
英文名称:
2-(4-AMINOPHENYLTHIO)ACETIC ACID
中文别名:
2-(4-氨基苯基硫基)乙酸;
(4-氨基苯基硫)乙酸
英文别名:
2-(4-AMINOPHENYLTHIO)ACETIC ACID;
2-(4-aminophenyl)sulfanylacetic acid
精确分子量/精确质量:
183.03500
极性分子表面积/PSA:
88.62000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD00025360
EINECS:
203-182-1
PubChem:
24873353
BRN:
2720454
InChI:
The Key: CTPIHHXCACYCIV-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
淡卡其色结晶粉末
密度:
1.35g/cm3
熔点:
197-203 °C
沸点:
405.3ºC at 760mmHg
闪点:
198.9ºC
蒸汽压:
2.69E-07mmHg at 25°C
存储条件/存储方法:

储存于阴凉、通风的库房。远离火种、热源、水源。保持容器密封。应与氧化剂分开存放,切忌混储。配备相应品种和数量的消防器材。储区应
稳定性相关:

避免与氧化物接触。

其它信息:

1.      性状:晶体状粉末。

2.      密度(g/mL,20℃):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):197-203 

5.      沸点(ºC,常压):未确定

6.      沸点(ºC, kpa):未确定

7.      折射率:未确定

8.      闪点(ºC):未确定

9.      比旋光度(º):未确定

10.   自燃点或引燃温度(ºC): 未确定

11.   蒸气压(mmHg,20.2ºC):未确定

12.   饱和蒸气压(kPa, ºC):未确定

13.   燃烧热(KJ/mol):未确定

14.   临界温度(ºC):未确定

15.   临界压力(KPa):未确定

16.   油水(辛醇/水)分配系数的对数值:未确定

17.   爆炸上限(%,V/V):未确定

18.   爆炸下限(%,V/V):未确定

19.   溶解性:未确定

安全信息展开↓

WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
S36/37
安全标志:
:
危险标志:
Xn: Harmful;Xi: Irritant;

合成路线查看所有的合成路线

  • 3406-75-5

    2-[(4-硝基苯基)磺酰基]乙酸

  • +

  • 64-19-7

    乙酸

  • 104-18-7

    2-(4-氨基苯基硫基)乙酸

  • 100-00-5

    对硝基氯苯

  • +

  • 79-11-8

    氯乙酸

  • 104-18-7

    2-(4-氨基苯基硫基)乙酸

  • 3926-62-3

    一氯醋酸钠

  • 104-18-7

    2-(4-氨基苯基硫基)乙酸

毒理性展开↓

生态数据:

该物质对水有稍微的危害。

MSDS 展开↓


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : 2-(4-Aminophenylthio)acetic acid    
    REACH No.        : A registration number is not available for this substance as the substance    
    or its uses are exempted from registration, the annual tonnage does not
    require a registration or the registration is envisaged for a later
    registration deadline.
    CAS-No.        : 104-18-7    
  Relevant identified uses of the substance or mixture and uses advised against
    Identified uses        : Laboratory chemicals, Manufacture of substances    
  
  

SECTION 2: Hazards identification
  Classification of the substance or mixture
  Classification according to Regulation (EC) No 1272/2008
    Acute toxicity, Oral (Category 3), H301
    Respiratory sensitisation (Category 1), H334
    For the full text of the H-Statements mentioned in this Section, see Section 16.
  Classification according to EU Directives 67/548/EEC or 1999/45/EC
    Xn Harmful        R22, R43    
    For the full text of the R-phrases mentioned in this Section, see Section 16.
  Label elements
  Labelling according Regulation (EC) No 1272/2008
    Pictogram
    Signal word        Danger    
    Hazard statement(s)
    H301        Toxic if swallowed.    
    H334        May cause allergy or asthma symptoms or breathing difficulties if inhaled.    
    Precautionary statement(s)
    P261        Avoid breathing dust.    
    P301 + P310        IF SWALLOWED: Immediately call a POISON CENTER or doctor/    
    physician.
    P342 + P311        If experiencing respiratory symptoms: Call a POISON CENTER or doctor/    
    physician.
    Supplemental Hazard        none    
    Statements
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Chemical characterization : Natural product
    Synonyms        : S-(4-Aminophenyl)thioglycolic acid    
    Formula        : C8H9NO2S    
    Molecular Weight        : 183,23 g/mol    
    CAS-No.        : 104-18-7    
    EC-No.        : 203-182-1    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  (4-Aminophenylthio)acetic acid
    CAS-No.        104-18-7        Acute Tox. 3; Resp. Sens. 1;        <= 100 %    
    EC-No.        203-182-1        H301, H334    
  Hazardous ingredients according to Directive 1999/45/EC
    Component        Classification        Concentration    
  (4-Aminophenylthio)acetic acid
    CAS-No.        104-18-7        Xn, R22 - R43        <= 100 %    
    EC-No.        203-182-1    
    For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

SECTION 4: First aid measures
  Description of first aid measures
  General advice
    Consult a physician. Show this safety data sheet to the doctor in attendance.
  If inhaled
    If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
  In case of skin contact
    Wash off with soap and plenty of water. Take victim immediately to hospital. Consult a physician.
  In case of eye contact
    Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
  If swallowed
    Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
  Most important symptoms and effects, both acute and delayed
    The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
    section 11
  Indication of any immediate medical attention and special treatment needed
    no data available

SECTION 5: Firefighting measures
  Extinguishing media
  Suitable extinguishing media
    Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
  Special hazards arising from the substance or mixture
    Carbon oxides, nitrogen oxides (NOx), Sulphur oxides
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    no data available

SECTION 6: Accidental release measures
  Personal precautions, protective equipment and emergency procedures
    Wear respiratory protection. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
    adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
    For personal protection see section 8.
  Environmental precautions
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
    containers for disposal.
  Reference to other sections
    For disposal see section 13.

SECTION 7: Handling and storage
  Precautions for safe handling
    Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
    Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
    protection.
    For precautions see section 2.2.
  Conditions for safe storage, including any incompatibilities
    Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
    Store under inert gas. Air sensitive.
  Specific end use(s)
    A part from the uses mentioned in section 1.2 no other specific uses are stipulated

SECTION 8: Exposure controls/personal protection
  Control parameters
  Components with workplace control parameters
  Exposure controls
  Appropriate engineering controls
    Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling
    the product.
  Personal protective equipment
  Eye/face protection
    Face shield and safety glasses Use equipment for eye protection tested and approved under
    appropriate government standards such as NIOSH (US) or EN 166(EU).
  Skin protection
    Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
    (without touching glove's outer surface) to avoid skin contact with this product. Dispose of
    contaminated gloves after use in accordance with applicable laws and good laboratory practices.
    Wash and dry hands.
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
    the standard EN 374 derived from it.
    Full contact
    Material: Nitrile rubber
    Minimum layer thickness: 0,11 mm
    Break through time: 480 min
    Material tested:Dermatril® (KCL 740 / Z677272, Size M)
    Splash contact
    Material: Nitrile rubber
    Minimum layer thickness: 0,11 mm
    Break through time: 480 min
    Material tested:Dermatril® (KCL 740 / Z677272, Size M)
    data source: KCL GmbH, D-36124 Eichenzell, phone +49 (0)6659 87300,     test method: EN374
    If used in solution, or mixed with other substances, and under conditions which differ from EN 374,
    contact the supplier of the CE approved gloves. This recommendation is advisory only and must
    be evaluated by an industrial hygienist and safety officer familiar with the specific situation of
    anticipated use by our customers. It should not be construed as offering an approval for any
    specific use scenario.
  Body Protection
    Complete suit protecting against chemicals, The type of protective equipment must be selected
    according to the concentration and amount of the dangerous substance at the specific workplace.
  Respiratory protection
    Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
    respirator type N99 (US) or type P2 (EN 143) respirator cartridges as a backup to engineering
    controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
    respirators and components tested and approved under appropriate government standards such
    as NIOSH (US) or CEN (EU).
  Control of environmental exposure
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains.

SECTION 9: Physical and chemical properties
  Information on basic physical and chemical properties
    a) Appearance        Form: crystalline    
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        Melting point/range: 197 - 203 °C    
    point
    f) Initial boiling point and no data available
    boiling range
    g) Flash point        no data available    
    h) Evapouration rate        no data available    
    i) Flammability (solid, gas) no data available
    j) Upper/lower        no data available    
    flammability or
    explosive limits
    k) Vapour pressure        no data available    
    l) Vapour density        no data available    
    m) Relative density        no data available    
    n) Water solubility        no data available    
    o) Partition coefficient: n- log Pow: 1,29
    octanol/water
    p) Auto-ignition        no data available    
    temperature
    q) Decomposition        no data available    
    temperature
    r) Viscosity        no data available    
    s) Explosive properties        no data available    
    t) Oxidizing properties        no data available    
  Other safety information
    no data available

SECTION 10: Stability and reactivity
  Reactivity
    no data available
  Chemical stability
    Stable under recommended storage conditions.
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    no data available
  Incompatible materials
    Strong oxidizing agents
  Hazardous decomposition products
    Other decomposition products - no data available
    In the event of fire: see section 5

SECTION 11: Toxicological information
  Information on toxicological effects
  Acute toxicity
    no data available
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitisation
    no data available
  Germ cell mutagenicity
    no data available
  Carcinogenicity
    IARC:        No component of this product present at levels greater than or equal to 0.1% is identified as    
    probable, possible or confirmed human carcinogen by IARC.
  Reproductive toxicity
    no data available
  Specific target organ toxicity - single exposure
    no data available
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Additional Information
    RTECS: Not available

SECTION 12: Ecological information
  Toxicity
    no data available
  Persistence and degradability
    no data available
  Bioaccumulative potential
    no data available
  Mobility in soil
    no data available
  Results of PBT and vPvB assessment
    PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
  Other adverse effects
    no data available

SECTION 13: Disposal considerations
  Waste treatment methods
  Product
    Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
    professional waste disposal service to dispose of this material. Dissolve or mix the material with a
    combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
  Contaminated packaging
    Dispose of as unused product.

SECTION 14: Transport information
  UN number
    ADR/RID: 2811        IMDG: 2811        IATA: 2811    
  UN proper shipping name
    ADR/RID: TOXIC SOLID, ORGANIC, N.O.S. ((4-Aminophenylthio)acetic acid)
    IMDG: TOXIC SOLID, ORGANIC, N.O.S. ((4-Aminophenylthio)acetic acid)
    IATA:        Toxic solid, organic, n.o.s. ((4-Aminophenylthio)acetic acid)    
  Transport hazard class(es)
    ADR/RID: 6.1        IMDG: 6.1        IATA: 6.1    
  Packaging group
    ADR/RID: III        IMDG: III        IATA: III    
  Environmental hazards
    ADR/RID: no        IMDG Marine pollutant: no        IATA: no    
  Special precautions for user
    no data available



SECTION 15 - REGULATORY INFORMATION
N/A


SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

分子结构数据


1、   摩尔折射率:49.29

2、   摩尔体积(cm3/mol):135.0

3、   等张比容(90.2K):386.2

4、   表面张力(dyne/cm):66.8

5、   介电常数:

6、   偶极距(10-24cm3):

7、   极化率:19.54

计算化学数据


1、   疏水参数计算参考值(XlogP):1.2

2、   氢键供体数量:2

3、   氢键受体数量:3

4、   可旋转化学键数量:3

5、   互变异构体数量:

6、   拓扑分子极性表面积(TPSA):63.3

7、   重原子数量:12

8、   表面电荷:0

9、   复杂度:155

10、同位素原子数量:0

11、确定原子立构中心数量:0

12、不确定原子立构中心数量:0

13、确定化学键立构中心数量:0

14、不确定化学键立构中心数量:0

15、共价键单元数量:1

上下游相关产品

上游产品

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  • 3406-75-5

    2-[(4-硝基苯基)磺酰基]乙酸

  • 100-00-5

    对硝基氯苯

  • 3926-62-3

    一氯醋酸钠

  • 79-11-8

    氯乙酸

  • 64-19-7

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下游产品

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    2-[4-[[2-chloroethyl(nitroso)carbamoyl]amino]phenyl]sulfanylacetic acid

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  • 447414-44-0

    Boc-(4-氨基苯基硫代)乙酸

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