4,4,5,5-tetramethyl-2-{[4-(trifluoromethoxy)phenyl]methyl}-1,3,2-dioxaborolane

• ChemBase编号: 140023
• 分子式: C14H18BF3O3
• 平均质量: 302.0971296
• 单一同位素质量: 302.1301095
• SMILES: B1(OC(C(O1)(C)C)(C)C)Cc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)CB1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C14H18BF3O3/c1-12(2)13(3,4)21-15(20-12)9-10-5-7-11(8-6-10)19-14(16,17)18/h5-8H,9H2,1-4H3
• InChIKey: CQXXCBRJJSMFRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-{[4-(trifluoromethoxy)phenyl]methyl}-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-{[4-(trifluoromethoxy)phenyl]methyl}-1,3,2-dioxaborolane
• 别名: 4,4,5,5-四甲基-2-[(4-三氟甲氧基)苄基]-1,3,2-二氧杂硼烷; 4-(三氟甲氧基)苄基硼酸频哪醇酯; 4,4,5,5-Tetramethyl-2-[(4-trifluoromethoxy)benzyl]-1,3,2-dioxaborolane; 4-(Trifluoromethoxy)benzylboronic acid pinacol ester

登记号

• CAS号: 872038-32-9
• MDL号: MFCD08276838
• PubChem SID: 162234268; 24884608
• PubChem CID: 16218146

理论计算性质

• Log P: 5.5386
• 摩尔折射率: 63.7844 cm^3
• 极化性: 27.64223 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5386
• LogD (pH = 7.4): 5.5386

分子性质

理化性质

• 沸点: 100 °C/0.2 mmHg
• 闪点: 105 °C; 221 °F
• 密度: 1.139 g/mL at 25 °C

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C14H18BF3O3

详细说明

Sigma Aldrich - 662879

包装
5 g in glass bottle