4-ヒドロキシ-2-メチル安息香酸メチル

Methyl 4-hydroxy-2-methylbenzoate

HCID 12351986

基本情報

CAS: 57556-31-7
標準SMILES: COC(=O)c1ccc(O)cc1C
InChIKey: FINKSGWSBJRISB-UHFFFAOYSA-N
分子式: C9H10O3
平均分子量: 166.17 g/mol
単同位体質量: 166.06299418

概要

Methyl 4-hydroxy-2-methylbenzoate has been reported in Talaromyces pinophilus and Liriodendron tulipifera with data available.

名称と識別子

優先名称: Methyl 4-hydroxy-2-methylbenzoate
IUPAC: methyl 4-hydroxy-2-methylbenzoate
現地名: 4-ヒドロキシ-2-メチル安息香酸メチル
英語名: Methyl 4-hydroxy-2-methylbenzoate
分子式: C9H10O3
分子量: 166.17

名称と別名

methyl 4-hydroxy-2-methylbenzoate57556-31-7DTXSID70493405RefChem:157619DTXCID70444215Methyl 4-hydroxy-2-methylbenzoic acid691-019-9MFCD09752667Benzoic acid, 4-hydroxy-2-methyl-, methyl estermethyl 4-hydroxy-2-methyl-benzoatemethyl 2-methyl-4-hydroxybenzoate4-hydroxy-2-methyl-benzoic acid methyl ester

名称をさらに表示

4-ヒドロキシ-2-メチル安息香酸メチル4-Hydroxy-2-methylbenzoic acid methyl esterHemihydrate of 4-hydroxy-3-chlorobenzoic acid

SCHEMBL131661methyl4-hydroxy-2-methylbenzoateFINKSGWSFINKSGWSBJRISB-UHFFFAOYSA-NMethyl-4-HydroxybenzoesauremethylesterAKOS006327533FM67704DA-18181

データベース識別子

CAS: 57556-31-7
PubChem CID: 12351986
DTXSID: DTXSID70493405
EC Number: 691-019-9
Nikkaji: J2.003.315K

物性

構造計算による物性

XLogP: 2.4
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: 2
重原子数: 12
形式電荷: 0
複雑度: 167

物理化学的性質

融点: 106 · 106-110℃
沸点: 275 ℃ · 275℃
比重(密度): 1.169 · 1.169
闪点: 117 ℃ · 117℃
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 8.47 · 8.47±0.18(Predicted)
InChI: InChI=1S/C9H10O3/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5,10H,1-2H3
InChIKey: FINKSGWSBJRISB-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(O)C=C1C

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): 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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.