Methyl 4-(2-hydroxypropan-2-yl)benzoate

HCID 18174533CAS 50604-12-1

基本情報

標準SMILES: COC(=O)c1ccc(C(C)(C)O)cc1
InChIKey: INERTZMRNZLDIB-UHFFFAOYSA-N
分子式: C11H14O3
平均分子量: 194.23 g/mol
単同位体質量: 194.09429431

名称と識別子

優先名称: Methyl 4-(2-hydroxypropan-2-yl)benzoate
IUPAC: methyl 4-(2-hydroxypropan-2-yl)benzoate
英語名: methyl 4-(2-hydroxypropan-2-yl)benzoate
分子式: C11H14O3
分子量: 194.23

名称と別名

Methyl 4-(2-hydroxypropan-2-yl)benzoate50604-12-1DTXSID70592563RefChem:815896DTXCID60543327864-089-5Benzoic acid, 4-(1-hydroxy-1-methylethyl)-, methyl estermethyl 4-(1-hydroxy-1-methylethyl)benzoate4-(1-hydroxy-1-methyl-ethyl)-benzoic acid methyl esterSCHEMBL548614INERTZMRNZLDIB-UHFFFAOYSA-NDB-101319

名称をさらに表示

CS-0093709methyl 4-(1-hydroxy-1-methyl-ethyl)benzoateY14706EN300-1858021

データベース識別子

CAS: 50604-12-1
PubChem CID: 18174533
DTXSID: DTXSID70592563
EC Number: 864-089-5
Nikkaji: J485.121H

物性

構造計算による物性

XLogP: 2
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 203

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

沸点: 305.6 · 305.6±25.0 °C(Predicted)
比重(密度): 1.109 · 1.109±0.06 g/cm3(Predicted)
酸解離定数(Pka): 14.12 · 14.12±0.29(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.