3-Iodo-4-methylbenzoic acid

HCID 621640CAS 82998-57-0

基本情報

標準SMILES: Cc1ccc(C(=O)O)cc1I
InChIKey: LDDHMKANNXWUAK-UHFFFAOYSA-N
分子式: C8H7IO2
平均分子量: 262.04 g/mol

名称と識別子

優先名称: 3-Iodo-4-methylbenzoic acid
IUPAC: 3-iodo-4-methylbenzoic acid

名称と別名

3-Iodo-4-methylbenzoic acid82998-57-0RefChem:502690617-423-73-Iodo-p-toluic AcidMFCD000103923-Iodo-4-Methyl-Benzoic AcidAN-970/40920439STK019368PS-7355NCGC00320567-01EN300-68156

名称をさらに表示

Z239685220Benzoic acid, 3-iodo-4-methyl-3-iodo-4-MethylbenzoicacidBCP15174FT-0615914A203863-lodo-4-methylbenzoic acidA840481

データベース識別子

CAS: 82998-57-0
PubChem CID: 621640
UNII: VT5XC5P433
EC Number: 617-423-7
Nikkaji: J267.460B

物性

構造計算による物性

XLogP: 2.5
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: 2
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 158

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.