CAS 13423-76-2 5-(tert-Butyl)-4-hydroxy-m-toluic acid (HCID 4401817)

基本情報

CAS: 13423-76-2
標準SMILES: Cc1cc(C(=O)O)cc(C(C)(C)C)c1O
InChIKey: GGGUNKQEEMUVIG-UHFFFAOYSA-N
分子式: C12H16O3
平均分子量: 208.25 g/mol

名称と識別子

優先名称: 5-(tert-Butyl)-4-hydroxy-m-toluic acid
IUPAC: 3-tert-butyl-4-hydroxy-5-methylbenzoic acid
英語名: 5-(tert-Butyl)-4-hydroxy-m-toluic acid
分子式: C12H16O3
分子量: 208.25

名称と別名

5-(TERT-BUTYL)-4-HYDROXY-M-TOLUIC ACIDRefChem:53165313423-76-2634-382-0SCHEMBL3807174SCHEMBL30924512GGGUNKQEEMUVIG-UHFFFAOYSA-NAKOS0243333463-t-Butyl-5-methyl-4-hydroxybenzoic acid3-(1,1-Dimethylethyl)-4-hydroxy-5-methylbenzoic acidBenzoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-

データベース識別子

CAS: 13423-76-2
PubChem CID: 4401817
EC Number: 634-382-0

物性

構造計算による物性

XLogP: 3.1
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 242

物理化学的性質

融点: 172 °C · 172 °C
沸点: 334.3 · 334.3±42.0 °C(Predicted)
比重(密度): 1.135 · 1.135±0.06 g/cm3(Predicted)
酸解離定数(Pka): 4.74 · 4.74±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.