2,4-ジブロモ酪酸メチル

Methyl 2,4-dibromobutanoate

HCID 296716CAS 29547-04-4

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)C(Br)CCBr
InChIKey: DQHIGEQXJBMKKY-UHFFFAOYSA-N
分子式: C5H8Br2O2
平均分子量: 259.92 g/mol
単同位体質量: 257.8891037

名称と識別子

優先名称: Methyl 2,4-dibromobutanoate
IUPAC: methyl 2,4-dibromobutanoate
現地名: 2,4-ジブロモ酪酸メチル
英語名: Methyl 2,4-dibromobutyrate
分子式: C5H8Br2O2
分子量: 259.92

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.1
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 9
形式電荷: 0
複雑度: 95

物理化学的性質

比重(密度): 1.84 g/mL · 1.840 g/mL at 20 °C (lit.)
貯蔵温度: 2 · 2-8°C
外見: 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
CAS データベース: 70288 · 70288-65-2

安全と法規制

GHS分類

GHS Classification · 6 件

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]