5-브로모-2-하이드록시-3-메톡시벤잘데하이드

5-Bromo-2-hydroxy-3-methoxybenzaldehyde

HCID 262238

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 5034-74-2
표준 SMILES: COc1cc(Br)cc(C=O)c1O
InChIKey: MMFKBTPDEVLIOR-UHFFFAOYSA-N
분자식: C8H7BrO3
평균 분자량: 231.04 g/mol
단동위원소 질량: 229.95785618

이름 및 식별자

우선 이름: 5-Bromo-2-hydroxy-3-methoxybenzaldehyde
IUPAC: 5-bromo-2-hydroxy-3-methoxybenzaldehyde
현지명: 5-브로모-2-하이드록시-3-메톡시벤잘데하이드
영어명: 5-Bromo-2-hydroxy-3-methoxybenzaldehyde
분자식: C8H7BrO3
분자량: 231.04

이름 및 동의어

5-Bromo-2-hydroxy-3-methoxybenzaldehyde5034-74-2DTXSID10294271RefChem:102129DTXCID60245410628-660-05-Bromo-3-methoxysalicylaldehydeMFCD00016593Benzaldehyde, 5-bromo-2-hydroxy-3-methoxy-5-Bromo-2-hydroxy-3-methoxy-benzaldehydeBBL023438CS-W010368

이름 더 보기

5-브로모-2-하이드록시-3-메톡시벤잘데하이드BUTTPARK 153\33-745-BROMO-O-VANILLINVanillin Impurity 17OTAVA-BB BB70188020053-Methoxy-5-bromosalicylaldehyde5-Bromo-2-hydroxy-3-methoxybenzaldehyde,98%

5-Bromo-2-hydroxy-3-methoxybenzaldehyde, 97%5-bromo-2-hydroxy-3-methoxybenzenecarbaldehydeAE-848/305390415-Bromo-2-VanillinNSC95683NCIOpen2_006032SCHEMBL294053CHEMBL3660317

데이터베이스 식별자

CAS: 5034-74-2
PubChem CID: 262238
DTXSID: DTXSID10294271
ChEMBL: CHEMBL3660317
EC Number: 628-660-0
Nikkaji: J265.535G

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

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 125 · 125-127 °C (lit.)
끓는 점: 277.2 · 277.2±35.0 °C(Predicted)
밀도: 1.6494 · 1.6494 (rough estimate)
굴절률: 1.473 · 1.4730 (estimate)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: solid
산도 계수 (pKa): 7.62 · 7.62±0.23(Predicted)
BRN: 2328601 · 2328601
InChI: 1S/C8H7BrO3/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-4,11H,1H3
InChIKey: MMFKBTPDEVLIOR-UHFFFAOYSA-N
SMILES: COc1cc(Br)cc(C=O)c1O

화학적 성질

brown powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.

Warning

H315 (97.8%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationBenzaldehyde, 5-bromo-2-hydroxy-3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)

안전 데이터

wgk: 3
HS 번호: 29130000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도5-Bromo-2-hydroxy-3-methoxybenzaldehyde may be employed for the following syntheses:ailanthoidol, via Stille coupling6-bromo-8-methoxy-3-(methoxycarbonyl)-2H-chromen-2-onebenzimidazole-based ligand, 2-(1H-benzoimidazol-2-yl)-4-bromo-6-methoxy-phenol (HL)chromogenic reagent, 5-bromo-2-hydroxy-3-methoxybenzaldehyde-p-hydroxy benzoic hydrazone(E)-N′-(5-bromo-2-hydroxy-3-methoxybenzylidene)-2-hydroxybenzohydrazide monohydrate