3,5-Dibromo-4-Hydroxybenzaldehyde

HCID 18100CAS 2973-77-5

기본 정보

표준 SMILES: O=Cc1cc(Br)c(O)c(Br)c1
InChIKey: SXRHGLQCOLNZPT-UHFFFAOYSA-N
분자식: C7H4Br2O2
평균 분자량: 279.91 g/mol
단동위원소 질량: 277.85780357

이름 및 식별자

우선 이름: 3,5-Dibromo-4-Hydroxybenzaldehyde
IUPAC: 3,5-dibromo-4-hydroxybenzaldehyde
영어명: 3,5-Dibromo-4-hydroxybenzaldehyde
분자식: C7H4Br2O2
분자량: 279.91

이름 및 동의어

3,5-DIBROMO-4-HYDROXYBENZALDEHYDE2973-77-5Benzaldehyde, 3,5-dibromo-4-hydroxy-EINECS 221-017-1NSC 72944DTXSID20183889RefChem:91427DTXCID10106380221-017-1InChI=1/C7H4Br2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11SXRHGLQCOLNZPT-UHFFFAOYSA-NMFCD00016980

이름 더 보기

Dibromo-4-hydroxybenzaldehydeAKOS B028935AKOS BC-3031Di-bromo-aldehydeTIMTEC-BB SBB006529Benzaldehyde DibromideDibroMo-4-hydroxybenzaldehDIBROMO-4-HYROXYBENZALDEHYDE5-DibroMo-4-hydroxybenzaldehyde

NSC729443,5-dibromo-4-hydroxy-benzaldehydeBBL023240NSC-72944s10414AC-13720AS-12381D0189

데이터베이스 식별자

CAS: 2973-77-5
PubChem CID: 18100
DTXSID: DTXSID20183889
ChEMBL: CHEMBL254956
EC Number: 221-017-1
Nikkaji: J80.603J

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 139

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 181 · 181-185 °C (lit.)
끓는 점: 273.3 · 273.3±35.0 °C(Predicted)
밀도: 1.9661 · 1.9661 (rough estimate)
굴절률: 1.497 · 1.4970 (estimate)
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 4.72 · 4.72±0.23(Predicted)
물리적 상태: 결정질 분말 또는 바늘
색상: 핑크색에서 연한 갈색까지
BRN: 1948512 · 1948512
InChI: 1S/C7H4Br2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H
InChIKey: SXRHGLQCOLNZPT-UHFFFAOYSA-N
SMILES: Oc1c(Br)cc(C=O)cc1Br

화학적 성질

pink to pale brown crystalline powder or needles

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 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.