4-(dihydroxyboranyl)-2,3-difluorobenzoic acid

• ChemBase ID: 291096
• Molecular Formular: C7H5BF2O4
• Molecular Mass: 201.9200064
• Monoisotopic Mass: 202.02489548
• SMILES: O=C(O)c1ccc(B(O)O)c(F)c1F
• Canonical SMILES: OB(c1ccc(c(c1F)F)C(=O)O)O
• InChI: InChI=1S/C7H5BF2O4/c9-5-3(7(11)12)1-2-4(6(5)10)8(13)14/h1-2,13-14H,(H,11,12)
• InChIKey: GBSLWLRHCRIIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dihydroxyboranyl)-2,3-difluorobenzoic acid
• IUPAC Traditional name: 4-(dihydroxyboranyl)-2,3-difluorobenzoic acid
• Synonyms: 4-Borono-2,3-difluorobenzoic acid; 4-(DIHYDROXYBORANYL)-2,3-DIFLUOROBENZOIC ACID

Database IDs

• CAS Number: 1029716-92-4
• MDL Number: MFCD06203343
• PubChem SID: 180676627
• PubChem CID: 53216746

CALCULATED PROPERTIES

• Acid pKa: 2.5417213
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4496661
• LogD (pH = 7.4): -2.2863705
• Log P: 1.4347
• Molar Refractivity: 38.2925 cm^3
• Polarizability: 15.570929 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%