methyl (2E)-3-[4-(bromomethyl)phenyl]prop-2-enoate

• ChemBase编号: 67540
• 分子式: C11H11BrO2
• 平均质量: 255.10784
• 单一同位素质量: 253.99424159
• SMILES: C(=O)(/C=C/c1ccc(cc1)CBr)OC
• Canonical SMILES: BrCc1ccc(cc1)/C=C/C(=O)OC
• InChI: InChI=1S/C11H11BrO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-7H,8H2,1H3/b7-6+
• InChIKey: ZSRCGGBALFGALF-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2E)-3-[4-(bromomethyl)phenyl]prop-2-enoate; methyl 3-[4-(bromomethyl)phenyl]prop-2-enoate
• IUPAC传统名: methyl (2E)-3-[4-(bromomethyl)phenyl]prop-2-enoate; methyl 3-[4-(bromomethyl)phenyl]prop-2-enoate
• 别名: Methyl 3-(4-bromomethyl)cinnamate; Methyl 3-[4-(bromomethyl)phenyl]prop-2-enoate; Methyl 3-[4-(bromomethyl)phenyl]acrylate; Methyl 4-(bromomethyl)cinnamate 96%; 3-[4-(Bromomethyl)phenyl]-2-propenoic Acid Methyl Ester; p-(Bromomethyl)cinnamic Acid Methyl Ester; 3-(4-Bromomethylphenyl)acrylic Acid Methyl Ester; Methyl 4-Bromomethylcinnamate

登记号

• CAS号: 946-99-6
• MDL号: MFCD02684186
• PubChem SID: 162033275
• PubChem CID: 11658908

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.288051
• LogD (pH = 7.4): 3.288051
• Log P: 3.288051
• 摩尔折射率: 60.6794 cm^3
• 极化性: 22.807215 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

• 熔点: 58-61°C

安全信息

• 保存注意事项: Harmful/Irritant/Lachrymatory/Light Sensitive; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%

详细说明

Apollo Scientific Ltd - OR12661

Predominantly trans

Toronto Research Chemicals - M294290

Used in the synthesis of p-, m-, and ο-bis-(2-chloroethyl)aminomethylcinnamic acid hydrochloride and their esters as inhibitors.

参考文献

• By Kamijo, T., et al.: Chem. Pharmaceut. Bull., 31, 1213 (1983)