6-브로모-2-하이드록시-3-메톡시벤잘데하이드

6-Bromo-2-hydroxy-3-methoxybenzaldehyde

HCID 262237

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 20035-41-0
표준 SMILES: COc1ccc(Br)c(C=O)c1O
InChIKey: JUPJZUTYDWXZAQ-UHFFFAOYSA-N
분자식: C8H7BrO3
평균 분자량: 231.04 g/mol
단동위원소 질량: 229.95786

이름 및 식별자

우선 이름: 6-Bromo-2-hydroxy-3-methoxybenzaldehyde
IUPAC: 6-bromo-2-hydroxy-3-methoxybenzaldehyde
현지명: 6-브로모-2-하이드록시-3-메톡시벤잘데하이드
영어명: 6-Bromo-2-hydroxy-3-methoxybenzaldehyde
분자식: C8H7BrO3
분자량: 231.04

이름 및 동의어

6-Bromo-2-hydroxy-3-methoxybenzaldehydeJUPJZUTYDWXZAQ-UHFFFAOYSA-DTXSID50294270RefChem:104288DTXCID50245409627-492-5InChI=1/C8H7BrO3/c1-12-7-3-2-6(9)5(4-10)8(7)11/h2-4,11H,1H3JUPJZUTYDWXZAQ-UHFFFAOYSA-N20035-41-0IRE1-IN-VIIBenzaldehyde, 6-bromo-2-hydroxy-3-methoxy-MFCD00046152

이름 더 보기

6-브로모-2-하이드록시-3-메톡시벤잘데하이드Mirvetuximab (powder)6-Bromo-2-hydroxy-2-methoxybenzaldehyde2-Hydroxy-3-methoxy-6-bromobenzaldehyde6-Bromo-2-hydroxy-3-methoxybenzaldehyde >6-BROMO-2-HYDROXY-3-METHOXYBENZALDEHYDE 99+%6-bromo-2-hydroxy-3-methoxybenzenemethylaldehyde6-BROMO-2-HYDROXY-3-METHOXYBENZALDEHYDE (NSC95682)

NSC956826-Bromo-2-hydroxy-3-methoxy-benzaldehydeNCIOpen2_005952CHEMBL93215SCHEMBL4242513-methoxy-6-bromosalicylaldehydeJUPJZUTYDWXorb1299781

데이터베이스 식별자

CAS: 20035-41-0
PubChem CID: 262237
DTXSID: DTXSID50294270
ChEMBL: CHEMBL93215
EC Number: 627-492-5
Nikkaji: J254.930A

물성

구조 계산 물성

XLogP: 2.1
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: 102 · 102-105 °C(lit.)
끓는 점: 282.1 · 282.1±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: 113 mg/mL · DMSO : 113 mg/mL (489.09 mM)
물리적 상태: powder to crystal
산도 계수 (pKa): 7.21 · 7.21±0.15(Predicted)
색상: Light yellow to Yellow to Orange
InChI: InChI=1S/C8H7BrO3/c1-12-7-3-2-6(9)5(4-10)8(7)11/h2-4,11H,1H3
InChIKey: JUPJZUTYDWXZAQ-UHFFFAOYSA-N
SMILES: C(=O)C1=C(Br)C=CC(OC)=C1O

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

안전 데이터

wgk: 3
HS 번호: 2913000090
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

용도6-Bromo-2-hydroxy-3-methoxybenzaldehyde may be used in the synthesis of:2-benzyloxy-6-bromo-3-methoxybenzaldehydebiphenylsantihypertensive natural products S-(+)-XJP and R-(-)-XJP

일반 설명6-Bromo-2-hydroxy-3-methoxybenzaldehyde is a bromobenzaldehyde derivative. It participates in the synthesis of (±)-norannuradhapurine. Its crystals exhibit monoclinic crystal system and space group P21/n.