4-アセトキシベンズアルデヒド

Benzaldehyde, 4-(acetyloxy)-

HCID 70144CAS 878-00-2

基本情報

標準SMILES: CC(=O)Oc1ccc(C=O)cc1
InChIKey: SEVSMVUOKAMPDO-UHFFFAOYSA-N
分子式: C9H8O3
平均分子量: 164.16 g/mol
単同位体質量: 164.04734412

概要

4-acetoxy benzaldehyde is an acetate ester that is phenyl acetate substituted by a formyl group at position 4. It is a member of phenyl acetates and a member of benzaldehydes.

名称と識別子

優先名称: Benzaldehyde, 4-(acetyloxy)-
IUPAC: (4-formylphenyl) acetate
現地名: 4-アセトキシベンズアルデヒド
英語名: 4-ACETOXYBENZALDEHYDE
分子式: C9H8O3
分子量: 164.16

名称と別名

4-Formylphenyl acetatep-AcetoxybenzaldehydeBenzaldehyde, 4-(acetyloxy)-p-Hydroxybenzaldehyde acetateBenzaldehyde, p-hydroxy-, acetateAI3-31884EINECS 212-898-3NSC 40537DTXSID4061250RefChem:561357DTXCID8048600212-898-3

名称をさらに表示

4-アセトキシベンズアルデヒド1-ホルミル-4-アセトキシベンゼン酢酸4-ホルミルフェニル1-アセトキシ-4-ホルミルベンゼン4-(アセチルオキシ)ベンズアルデヒドp-アセトキシベンズアルデヒド4-AcetoxybenzaLTIMTEC-BB SBB008231P-FORMYLPHENYL ACETATEASINEX-REAG BAS 042926734-(Acetyloxy)benzaldehyde4-Acetoxybenzaldehyde 97%

4-Acetoxybenzaldehyde878-00-2(4-formylphenyl) acetate4-Acetoxy benzaldehydeMFCD00003384Acetic Acid 4-Formylphenyl Ester4-AcetoxybenzaldehdyeXS4J9N72WD

データベース識別子

CAS: 878-00-2
PubChem CID: 70144
DTXSID: DTXSID4061250
ChEBI: CHEBI:86559
UNII: XS4J9N72WD
EC Number: 212-898-3
Nikkaji: J195.171H

物性

構造計算による物性

XLogP: 0.6
極性表面積: 43.4 Å²
水素結合供与体数: 0
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: 169

実験および物理化学的性質

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 213 °C · 213 °C
沸点: 152 · 152-153 °C/17 mmHg (lit.)
比重(密度): 1.168 g/mL · 1.168 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.538(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: clear liquid
色: Colorless to Light yellow
比重: 1.168 · 1.168
BRN: 1101359 · 1101359
InChI: 1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3
InChIKey: SEVSMVUOKAMPDO-UHFFFAOYSA-N
SMILES: CC(=O)Oc1ccc(C=O)cc1
CAS データベース: 878 · 878-00-2(CAS DataBase Reference)
EPAの化学物質情報: 4 · Benzaldehyde, 4-(acetyloxy)- (878-00-2)

化学的性質

化学的特性Clear colorless to pale yellow liquid

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 57 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29153900
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationBenzaldehyde, 4-(acetyloxy)-: INACTIVE

応用分野

使用4-Acetoxybenzaldehyde is used as pharmaceutical intermediate.

一般的な説明The reductive amination of 4-acetoxybenzaldehyde (4-formylphenyl acetate) with an azanonaborane cluster in the presence of H3BNH2(CH2)4NH2 was studied.