tert-butyl 2-[4-(bromomethyl)phenyl]benzoate

• ChemBase编号: 162968
• 分子式: C18H19BrO2
• 平均质量: 347.24626
• 单一同位素质量: 346.05684185
• SMILES: c1ccc(c(c1)c1ccc(cc1)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrCc1ccc(cc1)c1ccccc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H19BrO2/c1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14/h4-11H,12H2,1-3H3
• InChIKey: YHXCWNQNVMAENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[4-(bromomethyl)phenyl]benzoate
• IUPAC传统名: tert-butyl 2-[4-(bromomethyl)phenyl]benzoate
• 别名: tert-Butyl 4'-(Bromomethyl)biphenyl-2-carboxylate; 1,1-Dimethylethyl 4'-(Bromomethyl)biphenyl-2-carboxylate; 2-(4-Bromomethylphenyl)benzoic Acid tert-Butyl Ester; 2'-(tert-Butoxylcarbonyl)biphenyl-4-ylmethyl bromide; 4-(Bromomethyl)-2'-(tert-butoxycarbonyl)biphenyl; 4'-(Bromomethyl)[1,1'-biphenyl]-2-carboxylic acid 1,1-Dimethylethyl Ester; 4'-(Bromomethyl)biphenyl-2-carboxylic Acid tert-Butyl Ester; 2-Boc-4'-(Bromomethyl)biphenyl

登记号

• CAS号: 114772-40-6
• MDL号: MFCD06657561
• PubChem SID: 162257103
• PubChem CID: 9906257

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.450645
• LogD (pH = 7.4): 5.450645
• Log P: 5.450645
• 摩尔折射率: 89.8755 cm^3
• 极化性: 35.611946 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: White to Off-White Solid
• 熔点: 108-110°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - B685385

A biphenyl derivative used in the preparation of angiotensin II receptor antagonists. T017000

参考文献

• Wahhab, A. et al.: Arzneim.-Forsch., 43, 1157 (1993)
• Yanagisawa, H. et al.: J. Med. Chem., 39, 323 (1993)