2-bromo-4-(dihydroxyboranyl)-5-fluorobenzoic acid

• ChemBase ID: 99650
• Molecular Formular: C7H5BBrFO4
• Molecular Mass: 262.8256032
• Monoisotopic Mass: 261.94482926
• SMILES: B(c1c(cc(c(c1)Br)C(=O)O)F)(O)O
• Canonical SMILES: OB(c1cc(Br)c(cc1F)C(=O)O)O
• InChI: InChI=1S/C7H5BBrFO4/c9-5-2-4(8(13)14)6(10)1-3(5)7(11)12/h1-2,13-14H,(H,11,12)
• InChIKey: YPNMKBPQTGVYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(dihydroxyboranyl)-5-fluorobenzoic acid
• IUPAC Traditional name: 2-bromo-4-(dihydroxyboranyl)-5-fluorobenzoic acid
• Synonyms: 4-Borono-2-bromo-5-fluorobenzoic acid; 5-Bromo-4-carboxy-2-fluorobenzeneboronic acid 96%

Database IDs

• MDL Number: MFCD09475847
• PubChem SID: 162085913
• PubChem CID: 44717679

CALCULATED PROPERTIES

• Acid pKa: 2.4717603
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8552515
• LogD (pH = 7.4): -1.63231
• Log P: 2.087
• Molar Refractivity: 45.6989 cm^3
• Polarizability: 18.805311 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant