Methyl 5-bromo-4-oxopentanoate

HCID 9855825CAS 53856-93-2

기본 정보

표준 SMILES: COC(=O)CCC(=O)CBr
InChIKey: AUQDWNOSVDUIAT-UHFFFAOYSA-N
분자식: C6H9BrO3
평균 분자량: 209.04 g/mol
단동위원소 질량: 207.97350625

이름 및 식별자

우선 이름: Methyl 5-bromo-4-oxopentanoate
IUPAC: methyl 5-bromo-4-oxopentanoate

이름 및 동의어

methyl 5-bromo-4-oxopentanoateRefChem:816970695-983-153856-93-2MFCD18800850methyl 5-bromolevulinateMethyl 5-bromo-4-oxo-pentanoatePentanoic acid, 5-bromo-4-oxo-, methyl ester5-bromo-4-oxopentanoic acid methyl ester5-bromolevulinic acid methyl ester5-bromo-4-oxo-pentanoic acid methyl ester5-bromolevulinic methyl ester

이름 더 보기

methyl5-bromo-4-oxopentanoateorb3176409SCHEMBL1160631DTXSID10431841AUQDWNOSVDUIAT-UHFFFAOYSA-NALBB-027729AKOS0052644255-bromo-4-oxo-valeric acid methylester

데이터베이스 식별자

CAS: 53856-93-2
PubChem CID: 9855825
DTXSID: DTXSID10431841
EC Number: 695-983-1
Nikkaji: J522.625B

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 10
형식 전하: 0
복잡도: 133

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H303 (50%): May be harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P271, P280, P301+P317, P302+P317, P302+P352, P304+P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.