邻甲苯磺酰氯

邻甲苯磺酰氯 基本信息
CAS号 133-59-5 分子式 C7H7ClO2S
分子量 190.64700 精确质量  189.98600
PSA  42.52000 LogP  3.00330

基本信息 展开↓

CAS号:
133-59-5
3D弹球模型:
立即前往扯扯看
分子式:
C7H7ClO2S
分子量:
190.64700
中文名称:
邻甲苯磺酰氯
英文名称:
2-methylbenzenesulfonyl chloride
中文别名:
邻甲苯磺酰氯;
邻氯化四苯砜;
2-甲苯磺酸氯;
2-甲苯磺酰氯
英文别名:
2-methylbenzenesulfonyl chloride;
O-Toluenesulfonyl Chloride;
o-methylbenzenesulfonyl chloride;
2-Methylbenzene-1-sulfonyl chloride;
2-methyl-benzenesulfonyl chloride;
Benzenesulfonyl chloride,2-methyl;
toluene-2-sulfonyl chloride;
2-Methylbenzenesulphonyl chloride;
2-methylphenylsulfonyl chloride;
Toluenesulfonyl chloride;
2-methylbenzene-1-sulfonyl chloride;
o-Toluenesulfonyl chloride;
2-toluenesulfonyl chloride
精确分子量/精确质量:
189.98600
极性分子表面积/PSA:
42.52000
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:
MFCD00024874
EINECS:
205-113-0
PubChem:
24879662
InChI:
InChI=1/C7H7ClO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3

生产制备方法及用途展开↓

制备方法


由甲苯氯磺化而得。

用途简介


用途 有机合成。糖精和染料中间体。

用途


用途

有机合成。糖精和染料中间体。

物化性质展开↓

密度:
1.320 g/mL at 25 °C(lit.)
熔点:
10°C
沸点:
254 °C(lit.)
闪点:
>230 °F
折射率:
n20/D >1.5580(lit.)
蒸汽压:
0.0102mmHg at 25°C
存储条件/存储方法:

贮存

密封干燥保存

稳定性相关:

基本性质

无色油状液体。溶于热乙醇、乙醚和苯,不溶于水。在热水中即水解成磺酸。相对密度1.3383。熔点10.2℃。沸点126℃(1.33kPa)。折光率1.5565。有毒。

安全信息展开↓

包装等级:
II
风险类别:
8
海关代码:
2904909090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R34
安全说明:
S26-S36/37/39-S45
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:
危险标志:
C: Corrosive;Xi: Irritant;

合成路线查看所有的合成路线

  • 82125-34-6

    S-(2-methylphenyl) N,N-diethylcarbamothioate

  • ~97%

  • 133-59-5

    邻甲苯磺酰氯

  • 64846-49-7

    1-(methoxymethylsulfanyl)-2-methylbenzene

  • ~89%

  • 133-59-5

    邻甲苯磺酰氯

  • 16419-60-6

    2-甲基苯硼酸

  • ~75%

  • 133-59-5

    邻甲苯磺酰氯

MSDS 展开↓

  o-Toluenesulfonyl Chloride (contains ca. 23% isomer) Revision number: 5
  SAFETY DATA SHEET

Section 1. IDENTIFICATION
  Product name:        o-Toluenesulfonyl Chloride (contains ca. 23% isomer)    
    
  Revision number:        5    

Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS
    Category 1
  Corrosive to metals
  HEALTH HAZARDS
    Category 1C
  Skin corrosion/irritation
  Serious eye damage/eye irritation        Category 1    
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Danger    
  Hazard statements        May be corrosive to metals    
    Causes severe skin burns and eye damage
  Precautionary statements:
  [Prevention]        Keep only in original container.    
    Do not breathe dust/fume/gas/mist/vapours/spray.
    Wash hands thoroughly after handling.
    Wear protective gloves/eye protection/face protection.
  [Response]        IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for    
    breathing.
    IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
    IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
    if present and easy to do. Continue rinsing.
    IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse
    skin with water/shower.
    Wash contaminated clothing before reuse.
    Immediately call a POISON CENTER or doctor/physician.
    Absorb spillage to prevent material damage.
  [Storage]        Store locked up.    
  [Disposal]        Dispose of contents/container through a waste management company authorized by    
    the local government.
  isomer)

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        o-Toluenesulfonyl Chloride (contains ca. 23% isomer)    
  Percent:        >75.0%(GC)    
  CAS Number:        133-59-5    
  Chemical Formula:        C7H7ClO2S    

Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Immediately call a POISON CENTER or doctor/physician.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Gently wash with plenty of    
    soap and water. Immediately call a POISON CENTER or doctor/physician.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present    
    and easy to do. Continue rinsing.Immediately call a POISON CENTER or
    doctor/physician.
  Ingestion:        Immediately call a POISON CENTER or doctor/physician. Rinse mouth. Do NOT    
    induce vomiting.
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-    
    tight goggles.

Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, carbon dioxide.    
  media:
  Unsuitable extinguishing Water
  media:
  Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
  from the chemical:        generate poisonous fume.    
  Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
    method according to the surrounding situation is used. Uninvolved persons should
    evacuate to a safe place. In case of fire in the surroundings: Remove movable
    containers if safe to do so.
    When extinguishing fire, be sure to wear personal protective equipment.
  Special protective
  equipment for firefighters:

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions,        Use extra personal protective equipment (self-contained breathing apparatus). Keep    
  protective equipment and people away from and upwind of spill/leak. Ensure adequate ventilation. Entry to non-
  emergency procedures: involved personnel should be controlled around the leakage area by roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust).
  containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected
  up: material should be promptly disposed of, in accordance with appropriate laws and
    regulations.
  Prevention of secondary Do not allow contact with water. Remove all sources of ignition. Fire-extinguishing
  hazards:        devices should be prepared in case of a fire. Use spark-proof tools and explosion-    
    proof equipment.

Section 7. HANDLING AND STORAGE
  Precautions for safe handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent generation of vapour or mist. Wash hands and face thoroughly after
    handling.
    Use a closed system if possible. Use a ventilation, local exhaust if vapour or aerosol
    will be generated.
    Avoid contact with skin, eyes and clothing.
  Advice on safe handling:
  isomer)

Section 7. HANDLING AND STORAGE
    May develop pressure. Open carefully.
    Use corrosive resistant equipment.
  Conditions for safe storage, including any
  incompatibilities
  Storage conditions:        Keep container tightly closed. Store in a cool and dark place.    
    Store under inert gas.
    Protect from moisture.
    Store locked up.
    Store away from incompatible materials such as oxidizing agents.
    Moisture-sensitive
  Packaging material:        Comply with laws. Keep only in original container.    

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust. Also install safety shower and eye bath.    
  Personal protective equipment
  Respiratory protection: Half or full facepiece respirator, self-contained breathing apparatus(SCBA), supplied
    air respirator, etc. Use respirators approved under appropriate government standards
    and follow local and national regulations.
    Impervious gloves.
  Hand protection:
  Eye protection:        Safety goggles. A face-shield, if the situation requires.    
  Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Liquid    
  Form:        Clear    
    Colorless - Slightly pale yellow
  Colour:
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:No data available
    No data available
  Boiling point/range:
  Flash point:        No data available    
  Flammability or explosive
  limits:
  Lower:        No data available    
  Upper:        No data available    
  Relative density:        1.34    
  Solubility(ies):
    Insoluble
  [Water]
  [Other solvents]
    Ether, Benzene, Hot alcohol
  Soluble:

Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous Decomposes in contact with water and liberates toxic gases.
  reactions:
  Conditions to avoid:        Moisture    
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Sulfur oxides, Hydrogen chloride
  products:

Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        No data available    
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  isomer)

Section 11. TOXICOLOGICAL INFORMATION
  Carcinogenicity:
    No data available
  IARC =
  NTP =        No data available    
    No data available
  Reproductive toxicity:

Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
  Crustacea:        No data available    
  Algae:        No data available    
  Persistence / degradability: No data available
  Bioaccumulative        No data available    
  potential(BCF):
  Mobility in soil
  Log Pow:        No data available    
  Soil adsorption (Koc):        No data available    
  Henry's Law        No data available    
  constant(PaM3/mol):

Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical
    incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when
    disposing of the substance.

Section 14. TRANSPORT INFORMATION
  Hazards Class:        8: Corrosive.    
  UN-No:        3265    
  Proper shipping name:        Corrosive liquid, acidic, organic, n.o.s.    
  Packing group:        III    

Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
  and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
    loading and unloading were prescribed.
  The list of a dangerous chemical(2002)/CN-No.: 61687


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2904909090

概述:
2904909090 其他烃的磺化、硝化、亚硝化衍生物(不论是否卤化). 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
HS:2904909090 sulphonated, nitrated or nitrosated derivatives of hydrocarbons, whether or not halogenated VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

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45.02

2   摩尔体积m3/mol):142.3

3   等张比容90.2K):360.4

4   表面张力3.0 dyne/cm):41.0

5   极化率0.5 10-24cm3):17.84

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积42.5

7.重原子数量:11

8.表面电荷:0

9.复杂度:217

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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