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

• ChemBase ID: 64711
• Molecular Formular: C13H20BNO4S
• Molecular Mass: 297.1782
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
• Synonyms: 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; 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 8.075323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4058301
• LogD (pH = 7.4): 2.330248
• Log P: 2.4069
• Molar Refractivity: 72.3963 cm^3
• Polarizability: 31.159855 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134 °C(lit.); 130-134°C

Safety Information

• Storage Warning: Harmful/Keep Cold; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36; 36-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 636045

Packaging
1, 5 g in glass bottle