[4-(4-chloro-3-methylphenoxymethyl)phenyl]boronic acid

• ChemBase编号: 142273
• 分子式: C14H14BClO3
• 平均质量: 276.52316
• 单一同位素质量: 276.07245239
• SMILES: B(c1ccc(cc1)COc1ccc(c(c1)C)Cl)(O)O
• Canonical SMILES: OB(c1ccc(cc1)COc1ccc(c(c1)C)Cl)O
• InChI: InChI=1S/C14H14BClO3/c1-10-8-13(6-7-14(10)16)19-9-11-2-4-12(5-3-11)15(17)18/h2-8,17-18H,9H2,1H3
• InChIKey: OUKUADBAEFEIGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(4-chloro-3-methylphenoxymethyl)phenyl]boronic acid; {4-[(4-chloro-3-methylphenoxy)methyl]phenyl}boronic acid
• IUPAC传统名: 4-(4-chloro-3-methylphenoxymethyl)phenylboronic acid
• 别名: 4-[(4-氯-3-甲基苯氧基)甲基]苯硼酸; 4-[(4-Chloro-3-methylphenoxy)methyl]phenylboronic acid; 4-((4-chloro-3-methylphenoxy)methyl)phenylboronic acid

登记号

• CAS号: 849052-25-1
• MDL号: MFCD14585463
• PubChem SID: 162236503; 24883422
• PubChem CID: 16217834

理论计算性质

• Acid pKa: 8.746438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1486554
• LogD (pH = 7.4): 4.129871
• Log P: 4.1489
• 摩尔折射率: 71.5253 cm^3
• 极化性: 29.260157 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• GHS危险声明: H413
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C14H14BClO3

详细说明

Sigma Aldrich - 645931

包装
1, 5 g in glass bottle