tert-butyl 2-bromo-2-methylpropanoate

• ChemBase编号: 79303
• 分子式: C8H15BrO2
• 平均质量: 223.1075
• 单一同位素质量: 222.02554172
• SMILES: O(C(=O)C(Br)(C)C)C(C)(C)C
• Canonical SMILES: O=C(C(Br)(C)C)OC(C)(C)C
• InChI: InChI=1S/C8H15BrO2/c1-7(2,3)11-6(10)8(4,5)9/h1-5H3
• InChIKey: IGVNJALYNQVQIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-bromo-2-methylpropanoate
• IUPAC传统名: tert-butyl 2-bromo-2-methylpropanoate
• 别名: 2-溴异丁酸叔丁酯; 2-溴-2-甲基丙酸叔丁酯; α-溴异丁酸叔丁酯; tert-Butyl 2-bromoisobutyrate; tert-Butyl 2-bromo-2-methylpropanoate; 2-Bromoisobutyric acid tert-butyl ester; tert-Butyl 2-methyl-2-propionate; tert-Butyl 2-bromoisobutyrate; tert-Butyl 2-bromo-2-methylpropionate; tert-Butyl α-bromoisobutyrate

登记号

• CAS号: 23877-12-5
• EC号: 245-924-7
• MDL号: MFCD00051908
• Beilstein号: 1905654
• PubChem SID: 24850484; 162044066
• PubChem CID: 90290

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7008772
• LogD (pH = 7.4): 2.7008772
• Log P: 2.7008772
• 摩尔折射率: 48.1623 cm^3
• 极化性: 19.02437 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 35-37°C/1mm
• 密度: 1.180; 1.196 g/mL at 20 °C(lit.)
• 折射率: 1.4360; n20/D 1.436

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-36/37/38; 37/38-41
• 安全公开号: 26; 26-37/39
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335; H318-H315-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥98.0%; 97%; 98%
• 线性分子式: (CH3)2CBrCOOC(CH3)3

详细说明

Sigma Aldrich - 17455

Application
Atom Transfer Radical Polymerization (ATRP) initiator with a tert-butyl leaving group.
包装
100, 500 mL in glass bottle