CAS 53913-96-5 Tert-butyl 2-(bromomethyl)prop-2-enoate (HCID 10955115)

基本情報

CAS: 53913-96-5
標準SMILES: C=C(CBr)C(=O)OC(C)(C)C
InChIKey: AEZPDFMFNUKVCF-UHFFFAOYSA-N
分子式: C8H13BrO2
平均分子量: 221.09 g/mol
単同位体質量: 220.00989

名称と識別子

優先名称: Tert-butyl 2-(bromomethyl)prop-2-enoate
IUPAC: tert-butyl 2-(bromomethyl)prop-2-enoate
英語名: tert-butyl 2-(bromomethyl)acrylate
分子式: C8H13BrO2
分子量: 221.09

名称と別名

Tert-butyl 2-(bromomethyl)prop-2-enoateRefChem:892405895-616-753913-96-5TERT-BUTYL 2-(BROMOMETHYL)ACRYLATEMFCD170135201,1-Dimethylethyl 2-(bromomethyl)-2-propenoate2-(bromomethyl)propenoic acid t-butyl ester2-Propenoic acid, 2-(bromomethyl)-, 1,1-dimethylethyl esterSCHEMBL377294t-butyl 2-bromomethyl acrylatet-butyl 2-bromomethylpropenoate

名称をさらに表示

2-(Bromomethyl)-2-propenoic acid tert-butyl estertert-Butyl 2-(bromomethyl)prop-2-enoate,98% (stabilized with MEHQ)

tert-butyl 2-bromomethylacrylateDTXSID10449683AEZPDFMFNUKVCF-UHFFFAOYSA-NAS-93799SY387933F75212EN300-1697608F867832

データベース識別子

CAS: 53913-96-5
PubChem CID: 10955115
DTXSID: DTXSID10449683
EC Number: 895-616-7
Nikkaji: J1.079.474I

物性

構造計算による物性

XLogP: 2.3
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: 11
形式電荷: 0
複雑度: 167

物理化学的性質

貯蔵温度: 2 · 2-8°C, stored under nitrogen
InChI: InChI=1S/C8H13BrO2/c1-6(5-9)7(10)11-8(2,3)4/h1,5H2,2-4H3
InChIKey: AEZPDFMFNUKVCF-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)C(CBr)=C

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.