4,4'-二甲苯亚砜

4,4'-二甲苯亚砜 基本信息
CAS号 1774-35-2 分子式 C14H14OS
分子量 230.32500 精确质量 　230.07700
PSA 　36.28000 LogP 　4.33580
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
1774-35-2
3D弹球模型：
立即前往扯扯看
分子式：
C14H14OS
分子量：
230.32500
中文名称：
4,4'-二甲苯亚砜
英文名称：
1-methyl-4-(4-methylphenyl)sulfinylbenzene
中文别名：
4,4'-二甲苯亚砜;
4,4'-二甲基二苯基亚砜;
4,4’-二甲苯亚砜;
对甲苯基亚砜
英文别名：
1-methyl-4-(4-methylphenyl)sulfinylbenzene;
4,4'-Dimethyldiphenylsulfoxide;
Ditolyl sulfoxide;
di-(4-methylphenyl)sulfoxide;
4,4'-Ditolyl sulfoxide;
4,4'-Sulfinylbis(methylbenzene);
Sulfoxide,ditolyl;
Bis(p-tolyl)sulphoxide;
Di-p-tolyl sulfoxide;
4,4'-dimethyldiphenyl sulphoxide;
bis(4-methylphenyl) sulfoxide;
Ditolyl sulphoxide;
Di-p-tolyl Sulfoxide;
p-Tolyl Sulfoxide;
p-Tolyl sulfoxide
精确分子量/精确质量：
230.07700
极性分子表面积/PSA：
36.28000
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：
MFCD00008546
EINECS：
217-203-7
PubChem：
24900205
InChI：
InChI=1/C14H14OS/c1-11-3-7-13(8-4-11)16(15)14-9-5-12(2)6-10-14/h3-10H,1-2H3

物化性质展开↓

密度：
1.19g/cm3
熔点：
94-96 °C(lit.)
沸点：
378.3ºC at 760mmHg
闪点：
182.6ºC
折射率：
1.641
蒸汽压：
1.39E-05mmHg at 25°C
其它信息：

1.      性状：未确定

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）：94-96

5.      沸点（ºC,常压 ）：未确定

6.      沸点（ºC,5.2kPa）：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）：12

11.   蒸气压（kPa,25ºC）：未确定

12.   饱和蒸气压（kPa,60ºC）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：
2930909090
WGK_Germany：
3
德国有关水污染物质的分类清单
RTECS号：
XT4810000

合成路线查看所有的合成路线

  • 620-94-0

    4,4’-二甲基二苯硫醚

  • →

    ~95%

  • 1774-35-2

    4,4'-二甲苯亚砜

  • 108-88-3

    甲苯

  • →

    ~93%

  • 1774-35-2

    4,4'-二甲苯亚砜

  • 620-94-0

    4,4’-二甲基二苯硫醚

  • →

    ~83%

  • 599-66-6

    二对甲苯酰硫

  • +

  • 1774-35-2

    4,4'-二甲苯亚砜

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XT4810000
CHEMICAL NAME :
p-Toluene, 1,1'-sulfinylbis-
CAS REGISTRY NUMBER :
1774-35-2
BEILSTEIN REFERENCE NO. :
2048587
LAST UPDATED :
199707
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C14-H14-O-S
MOLECULAR WEIGHT :
230.34
WISWESSER LINE NOTATION :
1R DSO&R D1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
600 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IJRBA3 International Journal of Radiation Biology and Related Studies in Physics, Chemistry and Medicine. (Taylor & Francis Inc., 242 Cherry St., Philadelphia, PA 19106) V.1- 1959- Volume(issue)/page/year: 3,41,1961
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
180 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#01759
毒理学数据：

1、  急性毒性：小鼠经腹腔LD50：600mg/kg；小鼠经静脉LD50：180mg/kg；

MSDS 展开↓

  p-Tolyl Sulfoxide      Revision number: 5    
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        p-Tolyl Sulfoxide    
    
  Revision number:        5    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
    Not classified
  HEALTH HAZARDS
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols        None    
    No signal word
  Signal word
  Hazard statements        None    
    None
  Precautionary statements:
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        p-Tolyl Sulfoxide    
  Percent:        >98.0%(GC)    
  CAS Number:        1774-35-2    
  Synonyms:        Di-p-tolyl Sulfoxide    
  Chemical Formula:        C14H14OS    
Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Get medical advice/attention if you feel unwell.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Rinse skin with    
    water/shower. If skin irritation or rash occurs: Get medical advice/attention.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present    
    and easy to do. Continue rinsing. If eye irritation persists: Get medical
    advice/attention.
  Ingestion:        Get medical advice/attention if you feel unwell. Rinse mouth.    
  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, foam, water spray, carbon dioxide.    
  media:
  Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
  from the chemical:        generate poisonous fume.    
  p-Tolyl Sulfoxide
Section 5. FIRE-FIGHTING MEASURES
  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.
  Special protective        When extinguishing fire, be sure to wear personal protective equipment.    
  equipment for firefighters:
Section 6. ACCIDENTAL RELEASE MEASURES
    Use personal protective equipment. Keep people away from and upwind of spill/leak.
  Personal precautions,
  protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
  emergency procedures: roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
  containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
  up: appropriate laws and regulations.
Section 7. HANDLING AND STORAGE
  Precautions for safe handling
    Handling is performed in a well ventilated place. Wear suitable protective equipment.
  Technical measures:
    Prevent dispersion of dust. Wash hands and face thoroughly after handling.
    Use a local exhaust if dust or aerosol will be generated.
  Advice on safe handling: Avoid contact with skin, eyes and clothing.
  Conditions for safe storage, including any
  incompatibilities
  Storage conditions:        Keep container tightly closed. Store in a cool and dark place.    
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Comply with laws.    
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
    Install a closed system or local exhaust as possible so that workers should not be
  Engineering controls:
    exposed directly. Also install safety shower and eye bath.
  Personal protective equipment
  Respiratory protection: Dust respirator. Follow local and national regulations.
  Hand protection:        Protective gloves.    
  Eye protection:        Safety glasses. A face-shield, if the situation requires.    
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Solid    
  Form:        Crystal- Powder    
  Colour:        White - Almost white    
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:94°C
    No data available
  Boiling point/range:
  Flash point:        No data available    
  Flammability or explosive
  limits:
    No data available
  Lower:
  Upper:        No data available    
    No data available
  Relative density:
  Solubility(ies):
    No data available
  [Water]
  [Other solvents]        No data available    
  p-Tolyl Sulfoxide
Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Sulfur oxides
  products:
Section 11. TOXICOLOGICAL INFORMATION
    ipr-mus LD50:600 mg/kg
  Acute Toxicity:
    ivn-mus LD50:180 mg/kg
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  IARC =        No data available    
    No data available
  NTP =
  Reproductive toxicity:        No data available    
    XT4810000
  RTECS Number:
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 dissolve or mix material
    with a combustible solvent and 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:        Does not correspond to the classification standard of the United Nations    
  UN-No:        Not listed    
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.
  p-Tolyl Sulfoxide

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2930909090

概述：
2930909090. 其他有机硫化合物. 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:30.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

分子结构与计算化学数据展开↓

计算化学数据

1.疏水参数计算参考值（XlogP）:3.4

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:2

5.互变异构体数量:无

6.拓扑分子极性表面积36.3

7.重原子数量:16

8.表面电荷:0

9.复杂度:211

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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