3-브로모-4-메톡시벤즈알데히드

3-Bromo-4-methoxybenzaldehyde

HCID 98662CAS 34841-06-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc(C=O)cc1Br
InChIKey: QMPNFQLVIGPNEI-UHFFFAOYSA-N
분자식: C8H7BrO2
평균 분자량: 215.04 g/mol
단동위원소 질량: 213.96294156

개요

3-bromo-4-methoxybenzaldehyde is a carbonyl compound.

이름 및 식별자

우선 이름: 3-Bromo-4-methoxybenzaldehyde
IUPAC: 3-bromo-4-methoxybenzaldehyde
현지명: 3-브로모-4-메톡시벤즈알데히드
영어명: 3-Bromo-4-methoxybenzaldehyde
분자식: C8H7BrO2
분자량: 215.04

이름 및 동의어

3-Bromo-4-methoxybenzaldehyde34841-06-03-Bromo-p-anisaldehyde6RGS4ZD7JBEINECS 252-241-8NSC-158162DTXSID00188392NSC 158162RefChem:93173DTXCID30110883252-241-8QMPNFQLVIGPNEI-UHFFFAOYSA-N

이름 더 보기

3-브로모-4-메톡시벤즈알데히드AKOS B004285ASISCHEM N43045AKOS BBS-00003260TIMTEC-BB SBB006750OTAVA-BB BB01251601843-Bromo-p-anisaldehyde >3-BROMO-4-METHOXYBENZALDEHYDE

Benzaldehyde, 3-bromo-4-methoxy-MFCD000165993-bromo-4-methoxy-benzaldehydep-Anisaldehyde, 3-bromo-4-methoxy-3-bromobenzaldehyde3-Bromo-4-methoxybenzaldehyde; 3-Bromo-p-anisaldehyde; NSC 1581623-bromoanisaldehyde5-bromoanisaldehyde

데이터베이스 식별자

CAS: 34841-06-0
PubChem CID: 98662
DTXSID: DTXSID00188392
ChEBI: CHEBI:210858
UNII: 6RGS4ZD7JB
EC Number: 252-241-8
Nikkaji: J267.275H

물성

구조 계산 물성

XLogP: 2
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 138

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 51 · 51-54 °C (lit.)
끓는 점: 108 · 108-110°C 1mm
밀도: 1.5313 · 1.5313 (rough estimate)
굴절률: 1.55 · 1.5500 (estimate)
인화점: 108 · 108-110°C/1mm
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름, DMSO, 에틸아세테이트에 용해됨
물리적 상태: 고체
색상: 회백색
BRN: 1636939 · 1636939
InChI: InChI=1S/C8H7BrO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
InChIKey: QMPNFQLVIGPNEI-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(OC)C(Br)=C1
NIST: 3 · 3-Bromo-4-methoxybenzaldehyde(34841-06-0)

화학적 성질

WHITE TO BEIGE SOLID

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

안전 데이터

wgk: 3
HS 번호: 29130000
risk_code: 36/37/38-22
hazard_code: Xn,Xi
safety_code: 37/39-26
위험 등급: IRRITANT, AIR SENSITIVE
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 2건

용도3-Bromo-4-methoxybenzaldehyde may be used in the following studies:Asymmetric synthesis of a novel β-hydroxy-α-amino acid derivative, via Mukaiyama aldol reaction. Synthesis of 2-(3-bromo-4-methoxyphenyl)-5-fluorobenzothiazole. Preparation of 5-[(Z)-2-(3-bromo-4-methoxyphenyl)vinyl]-1,2-3-trimethoxybenzene. Total synthesis of engelhardione. Starting reagent for the synthesis of (2E)-3-(3-bromo-4-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one.

일반 설명3-Bromo-4-methoxybenzaldehyde is formed by the solvent-free bromination of 4-methoxybenzaldehyde using 1,3-di-n-butylimidazolium tribromide, as a brominating reagent.