Benzoic acid, 4-(acetyloxy)- (HCID 16865)

概要

4-acetoxy benzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by an acetoxy group at position 4. It is a member of phenyl acetates and a member of benzoic acids.

名称と識別子

優先名称: Benzoic acid, 4-(acetyloxy)-
IUPAC: 4-acetyloxybenzoic acid
現地名: 4-アセトキシ安息香酸
英語名: 4-Acetoxybenzoic acid
分子式: C9H8O4
分子量: 180.16

名称と別名

4-ACETOXYBENZOIC ACID2345-34-8Benzoic acid, 4-(acetyloxy)-p-Acetoxybenzoic acidp-Acetyloxybenzoic acidp-Carboxyphenyl acetateBenzoic acid, p-hydroxy-, acetateAI3-20213NSC 11340EINECS 219-066-9RefChem:565908219-066-9

名称をさらに表示

4-アセトキシ安息香酸4-(アセチルオキシ)安息香酸p-カルボキシフェニル=アセタートp-アセトキシ安息香酸酢酸p-カルボキシフェニル酢酸4-カルボキシフェニルアセトキシ安息香酸LR-674-acetyloxybenzoateRARECHEM AL BE 00824-Acetoxybenzoic aci4-Acetate-benzoic acid

4-(Acetyloxy)benzoic acid4-Carboxyphenyl acetate4-Acetoxy benzoic acidp-Hydroxybenzoic acid acetate4-acetyloxybenzoic acid4-AcetoxybenzoicacidMFCD000025404-Acetoxy-benzoic acid

データベース識別子

CAS: 2345-34-8
PubChem CID: 16865
DTXSID: DTXSID1062334
ChEMBL: CHEMBL131987
ChEBI: CHEBI:86560
UNII: 5L73XP7H9J
EC Number: 219-066-9
Nikkaji: J120.950G

物性

構造計算による物性

XLogP: 0.9
極性表面積: 63.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 204

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 190 · 190-194 °C (lit.)
沸点: 272.96 °C · 272.96°C (rough estimate)
比重(密度): 1.2933 · 1.2933 (rough estimate)
屈折率: 1.45 · 1.4500 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: almost transparency in Methanol
外見: powder to crystal
酸解離定数(Pka): 1 · pK1: 4.38 (25°C)
色: White to Almost white
BRN: 1871997 · 1871997
InChI: 1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey: GDBUZIKSJGRBJP-UHFFFAOYSA-N
SMILES: CC(=O)Oc1ccc(cc1)C(O)=O
CAS データベース: 2345 · 2345-34-8(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzoic acid, 4-(acetyloxy)-(2345-34-8)
EPAの化学物質情報: 4 · Benzoic acid, 4-(acetyloxy)- (2345-34-8)

化学的性質

化学的特性white crystalline powder

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)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: Benzoic acid, 4-(acetyloxy)-

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29189900
risk_code: 36/37/38-22
化審法: (3)-1652
hazard_code: Xi,Xn
safety_code: 26-36-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 4-(acetyloxy)-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用4-Acetoxybenzoic acid has been used in the preparation of poly(4-hydroxybenzoate).

一般的な説明Kinetics of the bulk polymerization of 4-acetoxybenzoic acid has been investigated. Mono and submono layers of 4-acetoxybenzoic acid chemisorbed on oxidized aluminum has been studied by IR-absorption spectroscopy.

上流・下流製品情報

上流原料

酢酸p-トリル p-クレゾール

下流製品

thermotropic liquid crystalline polymer 4-hydroxy-N-(2-methylphenyl)benzamide 4-(オキシラン-2-イルメトキシ)安息香酸

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補足説明

定義ChEBI: 4-acetoxy benzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by an acetoxy group at position 4. It is a member of benzoic acids and a member of phenyl acetates.