2-브로모-4,5-메틸렌디옥시벤즈알데히드

1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-

HCID 95062CAS 15930-53-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=Cc1cc2c(cc1Br)OCO2
InChIKey: CSQUXTSIDQURDV-UHFFFAOYSA-N
분자식: C8H5BrO3
평균 분자량: 229.03 g/mol
단동위원소 질량: 227.94220612

이름 및 식별자

우선 이름: 1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-
IUPAC: 6-bromo-1,3-benzodioxole-5-carbaldehyde
현지명: 2-브로모-4,5-메틸렌디옥시벤즈알데히드
영어명: 6-Bromopiperonal
분자식: C8H5BrO3
분자량: 229.03

이름 및 동의어

Piperonal, 6-bromo-1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-2-Bromo-4,5-methylenedioxybenzaldehyde6-Bromo-1,3-benzodioxole-5-carboxaldehydeBenzaldehyde, 2-bromo-4,5-methylenedioxy-NSC 15639BRN 0383965AI3-21175DTXSID101666265-19-04-00232 (Beilstein Handbook Reference)RefChem:413845DTXCID8089117

이름 더 보기

2-브로모-4,5-메틸렌디옥시벤즈알데히드BROMOPIPERONAL6-bromo-piperonaTIMTEC-BB SBB0015942-Bromo-4,5-Methyle6-Bromopiperonal,98%6-Bromopiperonal >Ombitasvir Impurity 1

1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-(9CI)672-421-36-Bromopiperonal15930-53-76-Bromo-1,3-benzodioxole-5-carbaldehyde6-Bromobenzo[d][1,3]dioxole-5-carbaldehyde6-Bromo-benzo[1,3]dioxole-5-carbaldehyde6-Bromo-2H-1,3-Benzodioxole-5-Carbaldehyde

데이터베이스 식별자

CAS: 15930-53-7
PubChem CID: 95062
DTXSID: DTXSID10166626
ChEMBL: CHEMBL4571896
UNII: HW4F8SRZ4Q
EC Number: 672-421-3
Nikkaji: J14.991H

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: 128 · 128-132 °C(lit.)
끓는 점: 309.2 · 309.2±42.0 °C(Predicted)
밀도: 1.782 · 1.782
굴절률: 1.473 · 1.4730 (estimate)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 메탄올,DMSO에 용해됨
물리적 상태: 가루
색상: 흰색에서 밝은 노란색
InChI: 1S/C8H5BrO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2
InChIKey: CSQUXTSIDQURDV-UHFFFAOYSA-N
SMILES: [H]C(=O)c1cc2OCOc2cc1Br

화학적 성질

white to light yellow 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: TO1576250
HS 번호: 29329900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도6-Bromopiperonal is a disubstituted 1,3-benzodioxole that displayed synergistic activity with carbaryl on houseflies. 6-Bromopiperonal is used as an intermediate in the preparation of GPR30-selective agonist G-1.

일반 설명6-Bromo-1,3-benzodioxole-5-carboxaldehyde can be synthesized by subjecting, 1,3-benzodioxole-5-carboxaldehyde to bromination.