6-fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol

• ChemBase ID: 243220
• Molecular Formular: C7H6BFO2
• Molecular Mass: 151.9307432
• Monoisotopic Mass: 152.04448805
• SMILES: B1(c2c(CO1)ccc(c2)F)O
• Canonical SMILES: Fc1ccc2c(c1)B(O)OC2
• InChI: InChI=1S/C7H6BFO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3,10H,4H2
• InChIKey: QNCOVKFUYLBCNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol
• IUPAC Traditional name: 6-fluoro-3H-2,1-benzoxaborol-1-ol
• Synonyms: 6-fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol

Database IDs

• MDL Number: MFCD10699481
• PubChem SID: 164299130
• PubChem CID: 11846119

CALCULATED PROPERTIES

• Acid pKa: 8.718593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.236939
• LogD (pH = 7.4): 2.2169447
• Log P: 2.2372
• Molar Refractivity: 33.8568 cm^3
• Polarizability: 14.407862 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.241

Product Information

• Purity: 95%