N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide

• ChemBase编号: 64711
• 分子式: C13H20BNO4S
• 平均质量: 297.1782
• 单一同位素质量: 297.12060953
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CS(=O)(=O)Nc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H20BNO4S/c1-12(2)13(3,4)19-14(18-12)10-8-6-7-9-11(10)15-20(5,16)17/h6-9,15H,1-5H3
• InChIKey: ADAOINPTCZWNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
• IUPAC传统名: N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
• 别名: 2-(甲基磺酰氨基)苯硼酸频哪酯; 2-甲烷磺酰氨基苯基硼酸频哪醇酯; N-[2-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)苯基]甲烷磺酰胺; N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulphonamide; 2-[(Methylsulphonyl)amino]benzeneboronic acid, pinacol ester; 2-METHANESULFONYLAMINOPHENYLBORONIC ACID, PINACOL ESTER; 2-Mesylaminophenylboronic acid pinacol ester; 2-(Methylsulfonylamino)benzeneboronic acid pinacol ester; [(2-Methylsulfonyl)aminophenyl]-boronic acid, pinacol ester; N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide; 2-(Methanesulfonylamino)phenylboronic acid pinacol ester

登记号

• CAS号: 380430-60-4
• MDL号: MFCD02179479
• PubChem SID: 162030450; 24882754
• PubChem CID: 4356525

理论计算性质

• Acid pKa: 8.075323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4058301
• LogD (pH = 7.4): 2.330248
• Log P: 2.4069
• 摩尔折射率: 72.3963 cm^3
• 极化性: 31.159855 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 130-134 °C(lit.); 130-134°C

安全信息

• 保存注意事项: Harmful/Keep Cold; IRRITANT
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 36; 36-60
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301; H302
• GHS警示性声明: P264-P270-P301+P310-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C13H20BNO4S

详细说明

Sigma Aldrich - 636045

包装
1, 5 g in glass bottle