3-Fluoro-2-methyl-4-(trifluoromethyl)benzoic acid

HCID 57457765

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1070761-76-0
標準SMILES: Cc1c(C(=O)O)ccc(C(F)(F)F)c1F
InChIKey: JECYHAUUPAXQEF-UHFFFAOYSA-N
分子式: C9H6F4O2
平均分子量: 222.14 g/mol

名称と識別子

優先名称: 3-Fluoro-2-methyl-4-(trifluoromethyl)benzoic acid
IUPAC: 3-fluoro-2-methyl-4-(trifluoromethyl)benzoic acid
英語名: 3-fluoro-2-methyl-4-(trifluoromethyl)benzoic acid
分子式: C9H6F4O2
分子量: 222.14

名称と別名

3-fluoro-2-methyl-4-(trifluoromethyl)benzoic acid1070761-76-0RefChem:501639829-412-6MFCD27980628SCHEMBL1634606SCHEMBL30634615JECYHAUUPAXQEF-UHFFFAOYSA-NVSB76176AKOS033591706AT12885SY156989

名称をさらに表示

Benzoic acid, 3-fluoro-2-methyl-4-(trifluoromethyl)-

EN300-1385943-fluoro-2-methyl-4-trifluoromethylbenzoic acid3-fluoro-2-methyl-4-(trifluoromethyl)benzoicacidZ1692483343

データベース識別子

CAS: 1070761-76-0
PubChem CID: 57457765
EC Number: 829-412-6

物性

構造計算による物性

XLogP: 2.8
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 1
重原子数: 15
形式電荷: 0
複雑度: 251

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)

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