N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide

• ChemBase ID: 139660
• Molecular Formular: C13H20BNO4S
• Molecular Mass: 297.1782
• Monoisotopic Mass: 297.12060953
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)NS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H20BNO4S/c1-12(2)13(3,4)19-14(18-12)10-6-8-11(9-7-10)15-20(5,16)17/h6-9,15H,1-5H3
• InChIKey: NPSPNWPZDXQYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
• Synonyms: 4-METHANESULFONYLAMINOPHENYLBORONIC ACID, PINACOL ESTER; N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-phenyl]methanesulfonamide; 4-(Methanesulfonylamino)phenylboronic acid pinacol ester; N-[4-(4,4,5,5-四甲基-1,3,2-二氧戊杂硼烷-2-基)苯基]甲基磺酰胺; 4-甲烷磺酰氨基苯基硼酸频哪醇酯

Database IDs

• CAS Number: 616880-14-9; 380430-57-9
• MDL Number: MFCD05663876
• PubChem SID: 162233908; 24882507
• PubChem CID: 16217653

CALCULATED PROPERTIES

• Acid pKa: 8.507591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4065042
• LogD (pH = 7.4): 2.3766952
• Log P: 2.4069
• Molar Refractivity: 72.3963 cm^3
• Polarizability: 31.158314 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-201 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 632716

Packaging
1, 5 g in glass bottle