3-(dihydroxyboranyl)-2-fluorobenzoic acid

• ChemBase ID: 813278
• Molecular Formular: C7H6BFO4
• Molecular Mass: 183.9295432
• Monoisotopic Mass: 184.03431729
• SMILES: B(O)(O)c1c(c(ccc1)C(=O)O)F
• Canonical SMILES: OB(c1cccc(c1F)C(=O)O)O
• InChI: InChI=1S/C7H6BFO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,12-13H,(H,10,11)
• InChIKey: DLSFOCMCMFDBOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dihydroxyboranyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 3-(dihydroxyboranyl)-2-fluorobenzoic acid
• Synonyms: 3-CARBOXY-2-FLUOROPHENYLBORONIC ACID

Database IDs

• CAS Number: 1072952-09-0

CALCULATED PROPERTIES

• Acid pKa: 3.2155943
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.97520834
• LogD (pH = 7.4): -2.3296509
• Log P: 1.2952
• Molar Refractivity: 38.0761 cm^3
• Polarizability: 15.704098 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%