4-chloro-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoic acid

• ChemBase编号: 78307
• 分子式: C12H14BClO4
• 平均质量: 268.50116
• 单一同位素质量: 268.06736701
• SMILES: OC(=O)c1cc(c(cc1)Cl)B1OCC(CO1)(C)C
• Canonical SMILES: OC(=O)c1ccc(c(c1)B1OCC(CO1)(C)C)Cl
• InChI: InChI=1S/C12H14BClO4/c1-12(2)6-17-13(18-7-12)9-5-8(11(15)16)3-4-10(9)14/h3-5H,6-7H2,1-2H3,(H,15,16)
• InChIKey: PXQZJHPBTAKZRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoic acid
• IUPAC传统名: 4-chloro-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoic acid
• 别名: 4-Chloro-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoic acid; 5-Carboxy-2-chlorobenzeneboronic acid, neopentyl glycol ester

登记号

• PubChem SID: 162104346
• PubChem CID: 51341962

理论计算性质

• Acid pKa: 3.9744895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.576454
• LogD (pH = 7.4): 0.87783366
• Log P: 4.1117
• 摩尔折射率: 63.2848 cm^3
• 极化性: 26.415375 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Store under Argon