4-Acetoxybenzyl alcohol

HCID 95906CAS 6309-46-2

基本情報

標準SMILES: CC(=O)Oc1ccc(CO)cc1
InChIKey: FKMVNGWJGSSDCF-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

4-acetoxybenzyl alcohol is an aromatic primary alcohol that is benzyl alcohol in which the hydrogen at position 4 is substituted by an acetyloxy group. It is a member of phenyl acetates, a member of benzyl alcohols and an aromatic primary alcohol. It is functionally related to a benzyl alcohol.

名称と識別子

優先名称: 4-Acetoxybenzyl alcohol
IUPAC: [4-(hydroxymethyl)phenyl] acetate
英語名: 4-(Hydroxymethyl)phenyl acetate
分子式: C9H10O3
分子量: 166.17

名称と別名

4-acetoxybenzyl alcohol6309-46-2p-Acetoxybenzyl alcohol4-(hydroxymethyl)phenyl acetateBenzenemethanol, 4-(acetyloxy)-4-(acetyloxy)benzenemethanolCCRIS 5113AI3-31974NSC 42564acetic acid 4-(hydroxymethyl)phenyl esterCHEBI:156306DTXSID50212414

名称をさらに表示

4-Acetoxybenzyl alcohol 97%p-Hydroxymethylphenol acetateAcetic acid 4-hydroxymethylphenyl esterBenzyl alcohol, p-hydroxy-, acetate (8CI)

RefChem:97610DTXCID50134905694-374-8[4-(hydroxymethyl)phenyl] acetateMFCD02752162Benzenemethanol,4-(acetyloxy)-NSC-42564D80495

データベース識別子

CAS: 6309-46-2
PubChem CID: 95906
DTXSID: DTXSID50212414
ChEBI: CHEBI:156306
UNII: DVR9D9HM52
EC Number: 694-374-8
Nikkaji: J1.151.651C

物性

構造計算による物性

XLogP: 0.9
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: 12
形式電荷: 0
複雑度: 148

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

物理化学的性質

融点: 37 · 37-42℃
沸点: 110 ℃ · 110℃ (0.001 Torr)
比重(密度): 1.169 g/mLat · 1.169g/mLat 25℃
屈折率: 20 · n20/D 1.529
闪点: 110 °C · >110°C
貯蔵温度: 2 · 2-8°C
外見: liquid
酸解離定数(Pka): 14.19 · 14.19±0.10(Predicted)
色: Clear, faint yellow
InChI: 1S/C9H10O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-5,10H,6H2,1H3
InChIKey: FKMVNGWJGSSDCF-UHFFFAOYSA-N
SMILES: CC(=O)Oc1ccc(CO)cc1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Sens. 1 (100%)

安全データ

wgk: 3
hs_code: 2915390090
risk_code: 43
hazard_code: Xi
safety_code: 36/37
Hazard Classifications: Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

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