5-Bromovanillin (HCID 18099)

이름 및 식별자

우선 이름: 5-Bromovanillin
IUPAC: 3-bromo-4-hydroxy-5-methoxybenzaldehyde
현지명: 5-브로모바닐린
영어명: 5-Bromovanillin
분자식: C8H7BrO3
분자량: 231.04

이름 및 동의어

5-BROMOVANILLIN2973-76-43-Bromo-4-hydroxy-5-methoxybenzaldehydeBenzaldehyde, 3-bromo-4-hydroxy-5-methoxy-Vanillin, 5-bromo-508WVS56PWNSC-10073NSC-29037DTXSID7022203RefChem:534146DTXCID802203221-016-6

이름 더 보기

5-브로모바닐린Bromovanillin5-BromovanilinAKOS B0041615-Bromvanillin5-BroMovanilline5-BromovanilllinAKOS BBS-00003240

5-Bromo-4-hydroxy-3-methoxybenzaldehydeMFCD000069403-bromo-4-hydroxy-5-methoxy-benzaldehydeNSC 29037NSC 100733-bromo-5-methoxy-4-hydroxybenzaldehyde5-bromo-vanilline5-Bromovanillin, 97%

데이터베이스 식별자

CAS: 2973-76-4
PubChem CID: 18099
DTXSID: DTXSID7022203
ChEMBL: CHEMBL467332
UNII: 508WVS56PW
EC Number: 221-016-6
Nikkaji: J30.765C

물성

구조 계산 물성

XLogP: 1.7
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 Properties13C nuclear magnetic resonance spectrum

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 164 · 164-166 °C(lit.)
끓는 점: 289.5 · 289.5±35.0 °C(Predicted)
밀도: 1.6494 · 1.6494 (rough estimate)
굴절률: 1.473 · 1.4730 (estimate)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 6.26 · 6.26±0.23(Predicted)
색상: 라이트 베이지부터 라이트 브라운까지
BRN: 2049761 · 2049761
InChI: 1S/C8H7BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
InChIKey: KLSHZDPXXKAHIJ-UHFFFAOYSA-N
SMILES: COc1cc(C=O)cc(Br)c1O
EPA: 3 · Benzaldehyde, 3-bromo-4-hydroxy-5-methoxy- (2973-76-4)

화학적 성질

light brown crystalline powder

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 46 reports by companies from 6 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: 29130000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36/37/39-22-24/25-20/21
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 3건

Drugs used to prevent SEIZURES or reduce their severity.

Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.

Agents that reduce the frequency or rate of spontaneous or induced mutations independently of the mechanism involved.

용도 및 제조

General Manufacturing InformationBenzaldehyde, 3-bromo-4-hydroxy-5-methoxy-: INACTIVE

응용 분야

용도5-Bromovanillin was used to enrich the metabolically stable anaerobic cultures to study dechlorination of chlorocatechols. It was also used to prepare 2, 5-dihydroxy-4-methoxy-6-bromobenzaldehyde and 5-bromovanillate.