4-(1-ヒドロキシエチル)安息香酸メチル

Methyl 4-(1-hydroxyethyl)benzoate

HCID 586417

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基本情報

CAS: 84851-56-9
標準SMILES: COC(=O)c1ccc(C(C)O)cc1
InChIKey: KAXLTAULVFFCNL-UHFFFAOYSA-N
分子式: C10H12O3
平均分子量: 180.2 g/mol

名称と識別子

優先名称: Methyl 4-(1-hydroxyethyl)benzoate
IUPAC: methyl 4-(1-hydroxyethyl)benzoate
現地名: 4-(1-ヒドロキシエチル)安息香酸メチル
英語名: METHYL 4-(1-HYDROXYETHYL)BENZOATE
分子式: C10H12O3
分子量: 180.2

名称と別名

Methyl 4-(1-hydroxyethyl)benzoate84851-56-979322-76-2DTXSID301000399RefChem:815817DTXCID801427362962-556-9MFCD002164764-(1-hydroxyethyl)benzoic acid methyl esterBenzoic acid, 4-(1-hydroxyethyl)-, methyl ester4-(1-hydroxy-ethyl)-benzoic acid methyl estermethyl-4-(1-hydroxyethyl)benzoate

名称をさらに表示

4-(Methoxycarbonyl)-alpha-methylbenzyl alcohol, 1-[4-(Methoxycarbonyl)phenyl]ethan-1-ol

Methyl 4-(1-hydroxyethyl)SCHEMBL1516780methyl 4-(hydroxyethyl)benzoateSCHEMBL10610953CEA68171EFA44647Methyl 4-(1-hydroxyethyl)benzoate #AKOS016013043

データベース識別子

CAS: 84851-56-9
PubChem CID: 586417
EC Number: 962-556-9
Nikkaji: J1.336.623C

物性

構造計算による物性

XLogP: 1.9
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: 13
形式電荷: 0
複雑度: 171

物理化学的性質

沸点: 148 · 148-152 °C (1 mmHg)
比重(密度): 1.144 g/cm3 · 1.144 g/cm3(Temp: 25 °C)
屈折率: 1.532 · 1.532-1.536
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 14.05 · 14.05±0.20(Predicted)

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.