7-브로모벤조[1,3]디옥솔-5-카브알데히드

7-Bromo-1,3-dioxaindane-5-carbaldehyde

HCID 2320243CAS 19522-96-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=Cc1cc(Br)c2c(c1)OCO2
InChIKey: LFWAGNRBILVLBC-UHFFFAOYSA-N
분자식: C8H5BrO3
평균 분자량: 229.03 g/mol
단동위원소 질량: 227.94220612

이름 및 식별자

우선 이름: 7-Bromo-1,3-dioxaindane-5-carbaldehyde
IUPAC: 7-bromo-1,3-benzodioxole-5-carbaldehyde
현지명: 7-브로모벤조[1,3]디옥솔-5-카브알데히드
영어명: 7-Bromobenzo[1,3]dioxole-5-carbaldehyde
분자식: C8H5BrO3
분자량: 229.03

이름 및 동의어

7-bromo-1,3-dioxaindane-5-carbaldehydeRefChem:545560834-794-219522-96-47-bromo-2H-1,3-benzodioxole-5-carbaldehyde7-Bromo-benzo[1,3]dioxole-5-carbaldehyde7-bromo-1,3-benzodioxole-5-carbaldehyde1,3-Benzodioxole-5-carboxaldehyde, 7-bromo-7-Bromobenzo[1,3]dioxole-5-carbaldehyde7-bromobenzo[d][1,3]dioxole-5-carbaldehydeMFCD001282583-bromo-4,5-methylenedioxybenzaldehyde

이름 더 보기

7-브로모벤조[1,3]디옥솔-5-카브알데히드7-Bromobenzo[1,3]dioPiperonal Impurity 147-bromo-1,3-benzodioxole-5-carboxaldehyde7-Bromobenzo[1,3]Dioxole-5-Carbaldehyde(WX622056)

1,3-Benzodioxole-5-carboxaldehyde,7-bromo-SCHEMBL4330234SCHEMBL31009461DTXSID10368067LFWAGNRBILVLBC-UHFFFAOYSA-NALBB-027126AKOS000122447DG-0721

데이터베이스 식별자

CAS: 19522-96-4
PubChem CID: 2320243
DTXSID: DTXSID10368067
EC Number: 834-794-2
Nikkaji: J1.358.643H

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 35.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 185

물리화학적 성질

녹는점: 125 °C · 125 °C
끓는 점: 152 · 152-153 °C
밀도: 1.782 · 1.782±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C, stored under nitrogen
물리적 상태: solid
InChI: 1S/C8H5BrO3/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-3H,4H2
InChIKey: LFWAGNRBILVLBC-UHFFFAOYSA-N
SMILES: Brc1cc(C=O)cc2OCOc12

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.