4-(dihydroxyboranyl)-3,5-difluorobenzoic acid

• ChemBase ID: 290685
• Molecular Formular: C7H5BF2O4
• Molecular Mass: 201.9200064
• Monoisotopic Mass: 202.02489548
• SMILES: O=C(O)c1cc(F)c(B(O)O)c(F)c1
• Canonical SMILES: OB(c1c(F)cc(cc1F)C(=O)O)O
• InChI: InChI=1S/C7H5BF2O4/c9-4-1-3(7(11)12)2-5(10)6(4)8(13)14/h1-2,13-14H,(H,11,12)
• InChIKey: QJZJINMQKWVLJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dihydroxyboranyl)-3,5-difluorobenzoic acid
• IUPAC Traditional name: 4-(dihydroxyboranyl)-3,5-difluorobenzoic acid
• Synonyms: 4-Borono-3,5-difluorobenzoic acid

Database IDs

• CAS Number: 1031857-98-3
• PubChem SID: 180676216
• PubChem CID: 53216489

CALCULATED PROPERTIES

• Acid pKa: 3.0153568
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0269088
• LogD (pH = 7.4): -2.323785
• Log P: 1.4347
• Molar Refractivity: 38.2925 cm^3
• Polarizability: 15.573422 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%