4-クロロ-3-(トリフルオロメチル)ベンゼンスルホニルクロリド

4-Chloro-3-(trifluoromethyl)benzenesulfonyl Chloride

HCID 2780719

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 32333-53-2
標準SMILES: O=S(=O)(Cl)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SSULGNXFUGLULI-UHFFFAOYSA-N
分子式: C7H3Cl2F3O2S
平均分子量: 279.06 g/mol
単同位体質量: 277.91829036

名称と識別子

優先名称: 4-Chloro-3-(trifluoromethyl)benzenesulfonyl Chloride
IUPAC: 4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride
現地名: 4-クロロ-3-(トリフルオロメチル)ベンゼンスルホニルクロリド
英語名: 4-Chloro-3-(trifluoromethyl)benzenesulfonyl chloride
分子式: C7H3Cl2F3O2S
分子量: 279.06

名称と別名

32333-53-24-chloro-3-(trifluoromethyl)benzenesulfonyl ChlorideDTXSID40381704RefChem:291621DTXCID70332729672-518-04-chloro-3-(trifluoromethyl)benzene-1-sulfonyl chlorideMFCD000248824-chloro-3-(trifluoromethyl)benzenesulfonylchloride4-chloro-3-trifluoromethylbenzenesulfonyl chloride4-Chloro-3-trifluoromethyl-benzenesulfonyl chloride4-chloro-3-(trifluoromethyl)benzenesulphonyl chloride

名称をさらに表示

4-クロロ-3-(トリフルオロメチル)ベンゼンスルホニルクロリドAKOS BBS-00007012BUTTPARK 83\07-194-Chloro-3-(trifluoromethyl)benzenesulfonyl4-Chloro-3-trifluoromethylbenzenesuflonyl chloride4-Chloro-3-(trifluoroMethyl)benzenesulfonyl chlori4-chloro-3-(trifluoromethyl)phenylsulfonyl chlorid4-Chloro-3-(rifluoromethyl)benzenesulfonyl chloride

CX1076C27054-chloro-3-(trifluoromethyl)-benzenesulfonyl chlorideBenzenesulfonyl chloride, 4-chloro-3-(trifluoromethyl)-4-chloro-3-trifluoromethylbenzenesulfonylchloride4-Chloro-3-(trifluoromethyl)phenylsulfonyl chlorideSCHEMBL127681F9995-0333

データベース識別子

CAS: 32333-53-2
PubChem CID: 2780719
DTXSID: DTXSID40381704
EC Number: 672-518-0
Nikkaji: J429.811J

物性

構造計算による物性

XLogP: 4.2
極性表面積: 42.5 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 15
形式電荷: 0
複雑度: 322

物理化学的性質

融点: 28 °C · 28 °C
沸点: 83 · 83-84°C/0.1mm
比重(密度): 1.626 · 1.626±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
外見: powder to lump to clear liquid
色: White or Colorless to Yellow
InChI: InChI=1S/C7H3Cl2F3O2S/c8-6-2-1-4(15(9,13)14)3-5(6)7(10,11)12/h1-3H
InChIKey: SSULGNXFUGLULI-UHFFFAOYSA-N
SMILES: C1(S(Cl)(=O)=O)=CC=C(Cl)C(C(F)(F)F)=C1
CAS データベース: 32333 · 32333-53-2(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H290 (14.3%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesMet. Corr. 1 (14.3%)

安全データ

ridadr: 3261
hs_code: 29049090
risk_code: 34-36
hazard_code: C,Xi
hazard_note: Corrosive
safety_code: 26-36/37/39-45-27
hazard_class: 8
packing_group: II

化学と産業

応用分野

説明4-Chloro-3-(trifluoromethyl)benzenesulfonyl chloride is obtained from 2-chloro-α,α,α-trifluorotoluene and chlorosulfuric acid in 65% oleum. The compound is used as an intermediate in the production of pesticides and dyes.