methyl 2-[4-(bromomethyl)phenyl]acetate

• ChemBase编号: 89480
• 分子式: C10H11BrO2
• 平均质量: 243.09714
• 单一同位素质量: 241.99424159
• SMILES: BrCc1ccc(cc1)CC(=O)OC
• Canonical SMILES: BrCc1ccc(cc1)CC(=O)OC
• InChI: InChI=1S/C10H11BrO2/c1-13-10(12)6-8-2-4-9(7-11)5-3-8/h2-5H,6-7H2,1H3
• InChIKey: APXOMRFLJBRHNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(bromomethyl)phenyl]acetate
• IUPAC传统名: methyl 2-[4-(bromomethyl)phenyl]acetate
• 别名: Methyl 2-(4-(bromomethyl)phenyl)acetate; 4-[(Methoxycarbonyl)methyl]benzyl bromide; 4-(Bromomethyl)phenylacetic acid methyl ester; Methyl 4-(bromomethyl)phenylacetate 98%

登记号

• CAS号: 7398-42-7
• MDL号: MFCD07783030
• PubChem SID: 162076360
• PubChem CID: 11770640

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.5296254
• LogD (pH = 7.4): 2.5296254
• Log P: 2.5296254
• 摩尔折射率: 54.9851 cm^3
• 极化性: 21.174076 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: 37-38.5°C

安全信息

• 保存注意事项: Corrosive/Lachrymatory

产品相关信息

• 纯度: 95+%