ethyl 2-(bromomethyl)prop-2-enoate

• ChemBase编号: 78138
• 分子式: C6H9BrO2
• 平均质量: 193.03846
• 单一同位素质量: 191.97859153
• SMILES: BrCC(=C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=C)CBr
• InChI: InChI=1S/C6H9BrO2/c1-3-9-6(8)5(2)4-7/h2-4H2,1H3
• InChIKey: MTCMFVTVXAOHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(bromomethyl)prop-2-enoate
• IUPAC传统名: ethyl 2-(bromomethyl)prop-2-enoate
• 别名: 2-溴甲基丙烯酸乙酯; 2-(Bromomethyl)-2-propenoic Acid Ethyl Ester; 2-Carbethoxyallyl Bromide; Ethyl 2-(Bromomethyl)-2-propenoate; Ethyl 2-(Bromomethyl)acrylate; Ethyl 3-Bromo-2-(methylene)propanoate; NSC 215252; Ethyl Bromomethacrylate; Ethyl 2-(bromomethyl)acrylate; Ethyl 2-(bromomethyl)prop-2-enoate; Ethyl 2-(bromomethyl)acrylate; ethyl 2-(bromomethyl)prop-2-enoate

登记号

• CAS号: 17435-72-2
• MDL号: MFCD00031518
• Beilstein号: 970108
• PubChem SID: 162042957; 24866620
• PubChem CID: 310620

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.9238491
• LogD (pH = 7.4): 1.9238491
• Log P: 1.9238491
• 摩尔折射率: 38.9754 cm^3
• 极化性: 15.164677 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Colourless Oil
• 沸点: 38 °C/0.8 mmHg(lit.); 38°C/0.8mm
• 闪点: 177.8 °F; 81 °C; 81°C
• 密度: 1.398; 1.398 g/mL at 25 °C(lit.)
• 折射率: 1.4790; n20/D 1.479; n20/D 1.479(lit.)
• 疏水性(logP): 1.838

安全信息

• 保存注意事项: Corrosive/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥95.0% (GC); 95%; 95+%; 98%
• 级别: purum
• 线性分子式: CH2=C(CH2Br)CO2CH2CH3

详细说明

Sigma Aldrich - 425222

包装
1, 5 g in glass bottle

Sigma Aldrich - 17552

Caution
储存中可能变成棕色
Other Notes
用于Reformatskii 型反应，得到 α-亚甲基-γ-内酯1

Toronto Research Chemicals - E900390

Intermediate used for the synthesis of aza inhibitors of chorismate mutase.

参考文献

• Hediger, M.E., et al.: Bioorg. Med. Chem., 12, 4995 (2004).