4-(三氟甲氧基)苯磺酰甲酯

4-(三氟甲氧基)苯磺酰甲酯 基本信息
CAS号 87750-51-4 分子式 C8H7F3O3S
分子量 240.20000 精确质量  240.00700
PSA  51.75000 LogP  3.06950

基本信息 展开↓

CAS号:
87750-51-4
分子式:
C8H7F3O3S
分子量:
240.20000
中文名称:
4-(三氟甲氧基)苯磺酰甲酯
英文名称:
1-methylsulfonyl-4-(trifluoromethoxy)benzene
中文别名:
4-(三氟甲氧基)苯磺酰甲酯;
4-(三氟甲氧基)苯磺酰甲酯, 98+%;
甲基 4-(三氟甲氧基)苯砜, 98+%
英文别名:
1-methylsulfonyl-4-(trifluoromethoxy)benzene;
4-(TRIFLUOROMETHOXY)PHENYL METHYL SULPHONE;
4-(TRIFLUOROMETHOXY)PHENYL METHYL SULFONE;
METHYL 4-(TRIFLUOROMETHOXY)PHENYL SULFONE;
METHYL 4-(TRIFLUOROMETHOXY)PHENYL SULPHONE;
1-Methanesulphonyl-4-(trifluoromethoxy)benzene~1-Methylsulphonyl-4-(trifluoromethoxy)benzene;
1-Methanesulfonyl-4-(trifluoromethoxy)benzene;
1-Methylsulfonyl-4-(trifluoromethoxy)benzene;
Methyl 4-(trifluoromethoxy)phenyl sulfone, 98+%
精确分子量/精确质量:
240.00700
极性分子表面积/PSA:
51.75000
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:
MFCD00792426
EINECS:
000-000-0
BRN:
7924039

物化性质展开↓

密度:
1.399g/cm3
熔点:
64-65°C
沸点:
294ºC at 760 mmHg
闪点:
131.6ºC
折射率:
1.459
存储条件/存储方法:

密闭,阴凉,干燥处

稳定性相关:

按规定使用和贮存的不会分解,避氧化物

其它信息:

1.      性状:白色结晶粉末

2.      密度(g/mL25 ºC):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):65-69

5.      沸点(ºC,常压):未确定

6.      沸点(ºC0.35mmHg):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(kPa,):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(正辛醇/水)分配系数的对数值:0.047

17.   爆炸上限(%,V/V):未确定

18.   爆炸下限(%,V/V):未确定

19.   溶解性:不能溶解于水

安全信息展开↓

海关代码:
2909309090
危险类别码:
R36/37/38
安全说明:
S26-S36
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。
S36:穿戴合适的防护服装。
危险标志:
Xi: Irritant;

毒理性展开↓

生态数据:

对水是无危害的,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

  Material Safety Data Sheet

Section 1. Identification of the substance
  1-(Methylsulfonyl)-4-(trifluoromethoxy)benzene
    Product Name:
    Synonyms:        Methyl 4-(trifluoromethoxy)phenyl sulfone    

Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
    H315:        Causes skin irritation    
    H319:        Causes serious eye irritation    
    H335:        May cause respiratory irritation    
    P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
    and easy to do – continue rinsing

Section 3. Composition/information on ingredients.
    Ingredient name:        1-(Methylsulfonyl)-4-(trifluoromethoxy)benzene    
    CAS number:        87750-51-4    

Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing    
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate    
    flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.    
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.    

Section 5. Fire fighting measures
    In the event of a fire involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.

Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator    
    Hand precaution:        Wear suitable gloves/gauntlets    
    Skin protection:        Wear suitable protective clothing    
    Eye protection:        Wear suitable eye protection    
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.

Section 7. Handling and storage
    This product should be handled only by, or under the close supervision of, those properly qualified
    Handling:
    in the handling and use of potentially hazardous chemicals, who should take into account the fire,
    health and chemical hazard data given on this sheet.
    Storage:        Store in closed vessels.    

Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

Section 9. Physical and chemical properties
    Appearance:        Not specified    
    Boiling point:        No data    
    Melting point:        No data    
    Flash point:        No data    
    Density:        No data    
    Molecular formula: C8H7F3O3S
    Molecular weight: 240.2

Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, hydrogen fluoride, sulfur oxides.

Section 11. Toxicological information
    No data.

Section 12. Ecological information
    No data.

Section 13. Disposal consideration
    Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
    disposal authority, in accordance with national and regional regulations.

Section 14. Transportation information
    Non-harzardous for air and ground transportation.

Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2909309090

概述:
2909309090 其他芳香醚及其卤化衍生物、磺化、硝化衍生物(包括亚硝化衍生物)。监管条件:无。增值税率:17.0%。退税率:9.0%。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:
2909309090 other aromatic ethers and their halogenated, sulphonated, nitrated or nitrosated derivatives 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


1、   摩尔折射率:46.92

2、   摩尔体积(m3/mol):171.6

3、   等张比容(90.2K)405.6

4、   表面张力(dyne/cm)31.2

5、   极化率(10-24cm3)18.60

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:6

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51.8

7.重原子数量:15

8.表面电荷:0

9.复杂度:296

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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