4-아세톡시벤잘데하이드

Benzaldehyde, 4-(acetyloxy)-

HCID 70144CAS 878-00-2

기본 정보

표준 SMILES: CC(=O)Oc1ccc(C=O)cc1
InChIKey: SEVSMVUOKAMPDO-UHFFFAOYSA-N
분자식: C9H8O3
평균 분자량: 164.16 g/mol
단동위원소 질량: 164.04734412

개요

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.

이름 및 식별자

우선 이름: Benzaldehyde, 4-(acetyloxy)-
IUPAC: (4-formylphenyl) acetate
현지명: 4-아세톡시벤잘데하이드
영어명: 4-ACETOXYBENZALDEHYDE
분자식: C9H8O3
분자량: 164.16

이름 및 동의어

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

이름 더 보기

4-아세톡시벤잘데하이드4-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 169

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 213 °C · 213 °C
끓는 점: 152 · 152-153 °C/17 mmHg (lit.)
밀도: 1.168 g/mL · 1.168 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.538(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 투명한 액체
색상: 무색~연황색
Specific Gravity: 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
EPA: 4 · Benzaldehyde, 4-(acetyloxy)- (878-00-2)

화학적 성질

Clear colorless to pale yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29153900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

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

응용 분야

용도4-Acetoxybenzaldehyde is used as pharmaceutical intermediate.

일반 설명The reductive amination of 4-acetoxybenzaldehyde (4-formylphenyl acetate) with an azanonaborane cluster in the presence of H3BNH2(CH2)4NH2 was studied.