Methyl 2,4-dibromobutanoate

HCID 296716CAS 29547-04-4

기본 정보

표준 SMILES: COC(=O)C(Br)CCBr
InChIKey: DQHIGEQXJBMKKY-UHFFFAOYSA-N
분자식: C5H8Br2O2
평균 분자량: 259.92 g/mol
단동위원소 질량: 257.8891037

이름 및 식별자

우선 이름: Methyl 2,4-dibromobutanoate
IUPAC: methyl 2,4-dibromobutanoate
영어명: Methyl 2,4-dibromobutyrate
분자식: C5H8Br2O2
분자량: 259.92

이름 및 동의어

methyl 2,4-dibromobutanoate70288-65-22,4-Dibromo-butyric acid methyl esterDTXSID40990491RefChem:812933DTXCID601417591629-559-4812-006-8Methyl 2,4-dibromobutyrate29547-04-4MFCD00130152methyl-2,4-dibromobutyrate

이름 더 보기

2,4-DibroMo Methyl butyrateMethyl 2,4-dibromobutyrate >=97.0% (GC)BUTANOIC ACID, 2,4-DIBROMO-METHYL ESTERMethyl 2,4-dibromobutyrate ISO 9001：2015 REACH

Butanoic acid, 2,4-dibromo-, methyl ester2,4-dibromobutyric acid methyl esterNSC1671812,4-dibromobutanoic acid methyl esterMethyl2,4-dibromobutyratemethyl2methyl2,4-dibromobutanoateSCHEMBL1107132

데이터베이스 식별자

CAS: 29547-04-4、70288-65-2
PubChem CID: 296716
DTXSID: DTXSID40990491
EC Number: 629-559-4、812-006-8
Nikkaji: J456.604A

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 9
형식 전하: 0
복잡도: 95

물리화학적 성질

밀도: 1.84 g/mL · 1.840 g/mL at 20 °C (lit.)
저장 조건: 2 · 2-8°C
물리적 상태: solid
BRN: 1757129 · 1757129
InChI: InChI=1S/C5H8Br2O2/c1-9-5(8)4(7)2-3-6/h4H,2-3H2,1H3
InChIKey: DQHIGEQXJBMKKY-UHFFFAOYSA-N
SMILES: C(OC)(=O)C(Br)CCBr

안전 및 규제

GHS 분류

GHS Classification · 6건

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 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]