[3-(トリフルオロメチル)フェニル]メタンスルホニルクロリド

3-(Trifluoromethyl)phenylmethanesulfonyl chloride

HCID 2794646

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 127162-96-3
標準SMILES: O=S(=O)(Cl)Cc1cccc(C(F)(F)F)c1
InChIKey: WIGCBGFBBRJTLS-UHFFFAOYSA-N
分子式: C8H6ClF3O2S
平均分子量: 258.65 g/mol
単同位体質量: 257.9729128

名称と識別子

優先名称: 3-(Trifluoromethyl)phenylmethanesulfonyl chloride
IUPAC: [3-(trifluoromethyl)phenyl]methanesulfonyl chloride
現地名: [3-(トリフルオロメチル)フェニル]メタンスルホニルクロリド
英語名: 3-Trifluoromethylbenzylsulfonyl chloride
分子式: C8H6ClF3O2S
分子量: 258.65

名称と別名

3-(trifluoromethyl)phenylmethanesulfonyl chlorideRefChem:496413674-541-1127162-96-33-Trifluoromethylbenzylsulfonyl chloride[3-(trifluoromethyl)phenyl]methanesulfonyl Chloride(3-(Trifluoromethyl)phenyl)methanesulfonyl chlorideMFCD01631926benzenemethanesulfonyl chloride, 3-(trifluoromethyl)-(3-(Trifluoromethyl)phenyl)methanesulfonylchloride{[3-(trifluoromethyl)phenyl]methylsulfonyl chloride3-Trifluoromethylbenzylsulfonylchloride

名称をさらに表示

[3-(トリフルオロメチル)フェニル]メタンスルホニルクロリド[3‐(トリフルオロメチル)フェニル]メタンスルホニルクロリド4-TRIFLUOROMETHYLBENZYLSULFONYL CHLORIDEromethyl)phenyl)methanesulfonyl chloride3-trifluoromethylbenzylsulfonyl chloride 97%3-(Trifluoromethyl)benzenemethanesulfonyl chloride([4-(TRIFLUOROMETHYL)PHENYL]METHYL)SULFONYLCHLORIDE(4-TRIFLUOROMETHYL-PHENYL)-METHANESULFONYL CHLORIDE[3-(Trifluoromethyl)phenyl]methanesulphonyl chloride

SCHEMBL682453-(TRIFLUOROMETHYL)BENZYLSULPHONYL CHLORIDE[[3-(TRIFLUOROMETHYL)PHENYL]METHYL]SULFONYLCHLORIDEDTXSID70383291AR2918GEO-02380SBB055017AKOS000132741

データベース識別子

CAS: 127162-96-3
PubChem CID: 2794646
DTXSID: DTXSID70383291
EC Number: 674-541-1

物性

構造計算による物性

XLogP: 3.1
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: 2
重原子数: 15
形式電荷: 0
複雑度: 307

物理化学的性質

融点: 173 °C · 173 °C
沸点: 283.18 · 283.180±40.00 °C(Press: 760.00 Torr)(predicted)
比重(密度): 1.507 · 1.507±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
闪点: 125 ℃ · 125℃
外見: solid
InChI: InChI=1S/C8H6ClF3O2S/c9-15(13,14)5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2
InChIKey: WIGCBGFBBRJTLS-UHFFFAOYSA-N
SMILES: C1(CS(Cl)(=O)=O)=CC=CC(C(F)(F)F)=C1
CAS データベース: 127162 · 127162-96-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (97.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.