[3-fluoro-4-(hydroxymethyl)phenyl]boronic acid

• ChemBase ID: 289242
• Molecular Formular: C7H8BFO3
• Molecular Mass: 169.9460232
• Monoisotopic Mass: 170.05505274
• SMILES: OCc1c(F)cc(cc1)B(O)O
• Canonical SMILES: OCc1ccc(cc1F)B(O)O
• InChI: InChI=1S/C7H8BFO3/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-3,10-12H,4H2
• InChIKey: ZAGFMKDDCAZZOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(hydroxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-4-(hydroxymethyl)phenylboronic acid
• Synonyms: (3-Fluoro-4-(hydroxymethyl)phenyl)boronic acid

Database IDs

• CAS Number: 1082066-52-1
• MDL Number: MFCD13181609
• PubChem SID: 180674773
• PubChem CID: 57497267

CALCULATED PROPERTIES

• Acid pKa: 8.579228
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.94364023
• LogD (pH = 7.4): 0.9163134
• Log P: 0.944
• Molar Refractivity: 37.6358 cm^3
• Polarizability: 15.724304 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%