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

• ChemBase ID: 99509
• Molecular Formular: C9H11BFNO4
• Molecular Mass: 226.9973432
• Monoisotopic Mass: 227.07651646
• SMILES: B(c1cc(c(cc1)C(=O)NCCO)F)(O)O
• Canonical SMILES: OCCNC(=O)c1ccc(cc1F)B(O)O
• InChI: InChI=1S/C9H11BFNO4/c11-8-5-6(10(15)16)1-2-7(8)9(14)12-3-4-13/h1-2,5,13,15-16H,3-4H2,(H,12,14)
• InChIKey: RNKVHZGEFMLELU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 874289-21-1
• MDL Number: MFCD08689535
• PubChem SID: 162085773
• PubChem CID: 44717645

CALCULATED PROPERTIES

• Acid pKa: 8.4694605
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.06666316
• LogD (pH = 7.4): -0.10153382
• Log P: -0.0662
• Molar Refractivity: 51.0873 cm^3
• Polarizability: 20.48631 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-219°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%