1-(3’-磺酸苯基)-3-甲基-5-吡唑啉酮

1-(3’-磺酸苯基)-3-甲基-5-吡唑啉酮 基本信息
CAS号 119-17-5 分子式 C10H10N2O4S
分子量 254.26200 精确质量  254.03600
PSA  95.42000 LogP  1.62730

基本信息 展开↓

CAS号:
119-17-5
3D弹球模型:
立即前往扯扯看
分子式:
C10H10N2O4S
分子量:
254.26200
中文名称:
1-(3’-磺酸苯基)-3-甲基-5-吡唑啉酮
英文名称:
3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
中文别名:
1-(3’-磺酸苯基)-3-甲基-5-吡唑啉酮;
1-(3-磺酸基苯基)-3-甲基-5-吡唑啉酮;
3-甲基-1-(3'-磺苯基)-5-吡啶啉酮;
1-(3-磺酸苯基)-3-甲基-5-吡唑啉酮;
3-(4,5-二氢-3-甲基-5-氧-1H-吡唑-1-基)苯磺酸;
1-(3'-磺酸苯基)-3-甲基-5-吡唑啉酮
英文别名:
3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;
3-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid;
1-(3-Sulfophenyl)-3-methyl-2-pyrazolin-5-one;
3-(3-methyl-5-oxo-4,5-dihydro-1h-pyrazol-1-yl)benzenesulfonic acid;
1-(3-Sulfophenyl)-3-methyl-5-pyrazolone;
3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-benzenesulfonic acid;
m-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid;
Benzenesulfonic acid,m-(3-methyl-5-oxo-2-pyrazolin-1-yl);
3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid
精确分子量/精确质量:
254.03600
极性分子表面积/PSA:
95.42000
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:
MFCD00043811
EINECS:
204-303-0
PubChem:
24879590
InChI:
InChI=1/C10H10N2O4S/c1-7-5-10(13)12(11-7)8-3-2-4-9(6-8)17(14,15)16/h2-6,11H,1H3,(H,14,15,16)

生产制备方法及用途展开↓

制备方法


用作活性染料中间体

用途简介


用途


用作活性染料中间体。

物化性质展开↓

密度:
1.53 g/cm3
熔点:
335 °C(lit.)
折射率:
1.633
其它信息:

1.      性状:未确定

2.      密度(g/mL,25):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):335

5.      沸点(ºC,常压):未确定

6.      沸点(ºC, 13mmHg):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,ºC):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↓

海关代码:
2933199090
WGK_Germany:
1
德国有关水污染物质的分类清单
危险类别码:
R43
安全说明:
S36/37
安全标志:
:
危险标志:
Xi:Irritant;

MSDS 展开↓


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : 1-(3-Sulfophenyl)-3-methyl-2-pyrazolin-5-one    
    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.        : 119-17-5    
  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
    Skin sensitisation (Category 1), H317
    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
    Xi Irritant        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        Warning    
    Hazard statement(s)
    H317        May cause an allergic skin reaction.    
    Precautionary statement(s)
    P280        Wear protective gloves.    
    Supplemental Hazard        none    
    Statements
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Synonyms        : 1-(3-Sulfophenyl)-3-methyl-5-pyrazolone    
    3-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid
    Formula        : C10H10N2O4S    
    Molecular Weight        : 254,26 g/mol    
    CAS-No.        : 119-17-5    
    EC-No.        : 204-303-0    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  m-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acid
    CAS-No.        119-17-5        Skin Sens. 1; H317        <= 100 %    
    EC-No.        204-303-0    
  Hazardous ingredients according to Directive 1999/45/EC
    Component        Classification        Concentration    
  m-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acid
    CAS-No.        119-17-5        Xi, R43        <= 100 %    
    EC-No.        204-303-0    
    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. 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
    Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
    adequate ventilation. Avoid breathing dust.
    For personal protection see section 8.
  Environmental precautions
    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.
  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
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
    at the end of workday.
  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.
  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
    For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
    level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
    Use respirators and components tested and approved under appropriate government standards
    such as NIOSH (US) or CEN (EU).
  Control of environmental exposure
    Do not let product enter drains.

SECTION 9: Physical and chemical properties
  Information on basic physical and chemical properties
    a) Appearance        Form: solid    
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        Melting point/range: 335 °C - lit.    
    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- no data available
    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
    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
  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
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been
    thoroughly investigated.

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: -        IMDG: -        IATA: -    
  UN proper shipping name
    ADR/RID: Not dangerous goods
    IMDG: Not dangerous goods
    IATA:        Not dangerous goods    
  Transport hazard class(es)
    ADR/RID: -        IMDG: -        IATA: -    
  Packaging group
    ADR/RID: -        IMDG: -        IATA: -    
  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

海关数据查看详细

中国海关编码:2933199090

概述:
2933199090. 其他结构上有非稠合吡唑环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933199090. other compounds containing an unfused pyrazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

分子结构数据


五、分子性质数据:

1   摩尔折射率:61.81

2   摩尔体积(m3/mol):166.1

3   等张比容(90.2K):469.6

4   表面张力(dyne/cm):63.9

5   极化率(10-24cm3):24.50

计算化学数据


1.疏水参数计算参考值(XlogP):0

2.氢键供体数量:1

3.氢键受体数量:5

4.可旋转化学键数量:2

5.互变异构体数量:3

6.拓扑分子极性表面积95.4

7.重原子数量:17

8.表面电荷:0

9.复杂度:451

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

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