{3-fluoro-4-[(propan-2-yl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 96917
• Molecular Formular: C10H13BFNO3
• Molecular Mass: 225.0245232
• Monoisotopic Mass: 225.0972519
• SMILES: B(c1ccc(c(c1)F)C(=O)NC(C)C)(O)O
• Canonical SMILES: CC(NC(=O)c1ccc(cc1F)B(O)O)C
• InChI: InChI=1S/C10H13BFNO3/c1-6(2)13-10(14)8-4-3-7(11(15)16)5-9(8)12/h3-6,15-16H,1-2H3,(H,13,14)
• InChIKey: DZWRVLZSUCBLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-fluoro-4-[(propan-2-yl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-fluoro-4-(isopropylcarbamoyl)phenylboronic acid
• Synonyms: 3-Fluoro-4-(isopropylcarbamoyl)benzeneboronic acid 98%

Database IDs

• CAS Number: 874289-16-4
• MDL Number: MFCD08436040
• PubChem SID: 162083561
• PubChem CID: 44717484

CALCULATED PROPERTIES

• Acid pKa: 8.469309
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4320366
• LogD (pH = 7.4): 1.3971543
• Log P: 1.4325
• Molar Refractivity: 53.9624 cm^3
• Polarizability: 21.621614 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139°C

Safety Information

• Storage Warning: Irritant/Keep Cold