1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-

HCID 22016

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 5780-07-4
표준 SMILES: COc1cc(C=O)cc2c1OCO2
InChIKey: LOFRBHZYZCIOJO-UHFFFAOYSA-N
분자식: C9H8O4
평균 분자량: 180.16 g/mol
단동위원소 질량: 180.04225874

개요

1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy- has been reported in Magnolia denudata with data available.

이름 및 식별자

우선 이름: 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-
IUPAC: 7-methoxy-1,3-benzodioxole-5-carbaldehyde
영어명: MYRISTICIN ALDEHYDE
분자식: C9H8O4
분자량: 180.16

이름 및 동의어

5780-07-41,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-Myristicinaldehyde7-Methoxybenzo-1,3-dioxole-5-carboxaldehydeDTXSID9064001EINECS 227-304-8AI3-242907-METHYOXY-1,3-BENZODIOXOLE-5-CARBOXALDEHYDERefChem:413847DTXCID3042265227-304-8Myristicin aldehyde

이름 더 보기

7-methoxy-3-benzodioxole-5-carboxaldehyde5-Methoxypiperonal , (Myristicin Aldehyde)5-Methoxy-3,4-(methylenedioxy)benzaldehyde3,4-(Methylenedioxy)-5-methoxybenzaldehyde

5-methoxypiperonal7-METHOXYBENZO[D][1,3]DIOXOLE-5-CARBALDEHYDE3-Methoxy-4,5-methylenedioxybenzaldehyde7-Methoxy-1,3-benzodioxole-5-carbaldehyde3-Methoxypiperonal7-methoxy-1,3-benzodioxole-5-carboxaldehyde7-Methoxy-benzo[1,3]dioxole-5-carbaldehyde7-methoxy-2H-1,3-benzodioxole-5-carbaldehyde

데이터베이스 식별자

CAS: 5780-07-4
PubChem CID: 22016
DTXSID: DTXSID9064001
ChEMBL: CHEMBL3577782
UNII: 5NVX6YPV6E
EC Number: 227-304-8
Nikkaji: J218.042A

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 44.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 194

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 130 · 130-132°C
끓는 점: 110 · 110-115 °C(Press: 0.5 Torr)
밀도: 1.321 · 1.321±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: solid
수용성: 물에 불용성.
BRN: 384077 · 384077
InChI: 1S/C9H8O4/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-4H,5H2,1H3
InChIKey: LOFRBHZYZCIOJO-UHFFFAOYSA-N
SMILES: COc1cc(C=O)cc2OCOc12
LogP: 1.31 · 1.310 (est)
EPA: 1 · 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy- (5780-07-4)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, 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.

유해성 정보

Regulatory InformationChemical: 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

안전 데이터

wgk: WGK 3
tsca: TSCA listed
risk_code: 36/37/38
safety_code: 26-36/37/39
위험 등급: IRRITANT
Hazard Classifications: Aquatic Chronic 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-: INACTIVE

응용 분야

용도5-Methoxypiperonal is used in the synthesis of oxazole combretastatin A-4 analogs showing anti-tumor activity. It is also used in the synthesis of endothelin-A antagonist ABT-546, and further in the synthesis of antidepressant rolipram.