2-브로모-3-하이드록시-4-메톡시벤잘데하이드

2-Bromoisovanillin

HCID 224011

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 2973-58-2
표준 SMILES: COc1ccc(C=O)c(Br)c1O
InChIKey: QPDFBPIHEDAUKK-UHFFFAOYSA-N
분자식: C8H7BrO3
평균 분자량: 231.04 g/mol
단동위원소 질량: 229.95785618

개요

structure in first source

이름 및 식별자

우선 이름: 2-Bromoisovanillin
IUPAC: 2-bromo-3-hydroxy-4-methoxybenzaldehyde
현지명: 2-브로모-3-하이드록시-4-메톡시벤잘데하이드
영어명: 2-BROMO-3-HYDROXY-4-METHOXYBENZALDEHYDE
분자식: C8H7BrO3
분자량: 231.04

이름 및 동의어

2-BromoisovanillinRefChem:856732-Bromo-3-hydroxy-4-methoxybenzaldehyde2973-58-2MFCD02380230Benzaldehyde, 2-bromo-3-hydroxy-4-methoxy-NSC 122122-bromo-3-hydroxy-4-methoxy-benzaldehydebromovanin2-Bromo-3-hydroxy-p-anisaldehyde2-Bromo-3-formyl-6-methoxyphenolNSC12212

이름 더 보기

2-브로모-3-하이드록시-4-메톡시벤잘데하이드2-BroMo-3-hydroxy-4-Methoxybenzaldehyde 97%2-Bromo-3-hydroxy-4-methoxybenzaldehyde (2-Bromoisovanillin)

NSC 139143SCHEMBL149415DTXSID70279307AKOS B028891NSC-12212NSC139143SBB016534STK398249

데이터베이스 식별자

CAS: 2973-58-2
PubChem CID: 224011
DTXSID: DTXSID70279307
EC Number: 628-234-4
Nikkaji: J420.769F

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 162

물리화학적 성질

녹는점: 202 · 202-207 °C (lit.)
끓는 점: 289.5 · 289.5±35.0 °C(Predicted)
밀도: 1.653 · 1.653±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 디클로로메탄, 에틸아세테이트에용해됨
물리적 상태: 고체
산도 계수 (pKa): 7.71 · 7.71±0.15(Predicted)
색상: 회백색
InChI: 1S/C8H7BrO3/c1-12-6-3-2-5(4-10)7(9)8(6)11/h2-4,11H,1H3
InChIKey: QPDFBPIHEDAUKK-UHFFFAOYSA-N
SMILES: COc1ccc(C=O)c(Br)c1O

화학적 성질

Off-White Solid

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 40 reports by companies from 3 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
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도2-Bromo-3-hydroxy-4-methoxybenzaldehyde (2-Bromo-isovanillin) may be used in the preparation of:2-hydroxy-3-methoxybenzaldehyde semicarbazone (HMBS)2-cyclopentyl-7-methoxy-1-benzofuran-4-carbaldehyde3-(benzyloxy)-2-bromo-4-methoxybenzaldehydeIt may also be used as a starting material in the total synthesis of the following natural products:pareitroponedenbinobin(±)-codeine

일반 설명2-Bromo-3-hydroxy-4-methoxybenzaldehyde, also known as 2-bromo-isovanillin, can be synthesized by the bromination of 3-hydroxy-4-methoxybenzaldehyde.