4-Cyano-3-methylbenzenesulfonyl chloride

HCID 55280150

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 942199-57-7
標準SMILES: Cc1cc(S(=O)(=O)Cl)ccc1C#N
InChIKey: JGIAWVZWYDFMBJ-UHFFFAOYSA-N
分子式: C8H6ClNO2S
平均分子量: 215.66 g/mol
単同位体質量: 214.9807773

名称と識別子

優先名称: 4-Cyano-3-methylbenzenesulfonyl chloride
IUPAC: 4-cyano-3-methylbenzenesulfonyl chloride
英語名: 4-cyano-3-methylbenzene-1-sulfonyl chloride
分子式: C8H6ClNO2S
分子量: 215.66

名称と別名

4-cyano-3-methylbenzene-1-sulfonyl chloride942199-57-74-cyano-3-methylbenzenesulfonyl chlorideDTXSID301277302RefChem:522217DTXCID601707823893-035-34-Cyano-3-methyl-benzenesulfonyl chlorideSCHEMBL1941568SCHEMBL30033471JGIAWVZWYDFMBJ-UHFFFAOYSA-NSMB19957

名称をさらに表示

Benzenesulfonyl chloride, 4-cyano-3-methyl-

GS3202MFCD18394322AKOS0063354244-cyano-3-methylbenzene-1-sulfonylchlorideEN300-182231G54158

データベース識別子

CAS: 942199-57-7
PubChem CID: 55280150
DTXSID: DTXSID301277302
EC Number: 893-035-3

物性

構造計算による物性

XLogP: 2
極性表面積: 66.3 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 324

物理化学的性質

融点: 52.5 · 52.5-53.0 °C
沸点: 356 · 356.0±35.0 °C(Predicted)
比重(密度): 1.46 · 1.46±0.1 g/cm3(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.