3-アセトキシ安息香酸

3-Acetoxybenzoic acid

HCID 238669CAS 6304-89-8

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)Oc1cccc(C(=O)O)c1
InChIKey: NGMYCWFGNSXLMP-UHFFFAOYSA-N
分子式: C9H8O4
平均分子量: 180.16 g/mol
単同位体質量: 180.04225874

名称と識別子

優先名称: 3-Acetoxybenzoic acid
IUPAC: 3-acetyloxybenzoic acid
現地名: 3-アセトキシ安息香酸
英語名: 3-Acetoxybenzoic acid
分子式: C9H8O4
分子量: 180.16

名称と別名

3-Acetoxybenzoic acidDTXSID90285889RefChem:496556DTXCID90237040628-787-16304-89-83-(acetyloxy)benzoic acid3-acetyloxybenzoic acidMFCD000166993-ACETOXYBENZOICACIDm-Acetoxy Benzoic Acid3-acetoxy benzoic acid

名称をさらに表示

3-アセトキシ安息香酸m-アセトキシ安息香酸3-(アセチルオキシ)安息香酸RARECHEM AL BE 02493-Acetoxybenzoic acid, 98%,

Benzoic acid, 3-(acetyloxy)-m-acetoxybenzoicacidNSC431473-Acetoxybenzoesaure3-acetyloxybenzoicaci3-acetoxy-benzoic acidBenzoic acid, m-acetoxy3-Acetoxybenzoic acid 98%

データベース識別子

CAS: 6304-89-8
PubChem CID: 238669
DTXSID: DTXSID90285889
EC Number: 628-787-1
Nikkaji: J136.384K

物性

構造計算による物性

XLogP: 1.8
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: 212

物理化学的性質

融点: 131 · 131-134 °C(lit.)
沸点: 338.1 · 338.1±25.0 °C(Predicted)
比重(密度): 1.29 · 1.290±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: 粉
酸解離定数(Pka): 1 · pK1: 4.00 (25°C)
色: 白い
InChI: 1S/C9H8O4/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey: NGMYCWFGNSXLMP-UHFFFAOYSA-N
SMILES: CC(=O)Oc1cccc(c1)C(O)=O
CAS データベース: 6304 · 6304-89-8(CAS DataBase Reference)

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29182900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
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

応用分野 · 2 件

使用3-Acetoxybenzoic acid (3-aBH) may be used as a ligand to prepare:bis-(3-acetoxybenzoato)triphenylantimony(V)bis-(3-acetoxybenzoato)triphenylbismuth(V)[Ln(3-ab)3(N2H4)2]·xH2O (Ln = La,Ce, Pr, Nd, Sm and Gd; N2H4= hydrazine)It may be used as staring material to synthesize 3-acetoxybenzoyl chloride.

一般的な説明3-Acetoxybenzoic acid (3-ABA), a meta-substituted benzoic acid, is an isomer of aspirin. It can be synthesized by reacting 3-hydroxybenzoic acid with acetic anhydride. The esterification of 3-ABA with 1,1′-carbonyldiimidazole (CDI) in the presence of reactive halides has been reported.