2-Methoxy-6-methylsulfanyl-4-trifluoromethyl-benzoic acid

HCID 59197921CAS 1208984-79-5

基本情報

標準SMILES: COc1cc(C(F)(F)F)cc(SC)c1C(=O)O
InChIKey: REVNVSSONPEOEQ-UHFFFAOYSA-N
分子式: C10H9F3O3S
平均分子量: 266.24 g/mol

名称と識別子

優先名称: 2-Methoxy-6-methylsulfanyl-4-trifluoromethyl-benzoic acid
IUPAC: 2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzoic acid

名称と別名

2-Methoxy-6-methylsulfanyl-4-trifluoromethyl-benzoic acid1208984-79-5SCHEMBL4228592-methoxy-6-(methylthio)-4-(trifluoromethyl)benzoic acid

データベース識別子

CAS: 1208984-79-5
PubChem CID: 59197921
EC Number: 689-647-3

物性

構造計算による物性

XLogP: 2.8
極性表面積: 71.8 Å²
水素結合供与体数: 1
水素結合受容体数: 7
回転可能結合数: 3
重原子数: 17
形式電荷: 0
複雑度: 282

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.