3-bromo-2-(dihydroxyboranyl)-6-fluorobenzoic acid

• ChemBase ID: 32642
• Molecular Formular: C7H5BBrFO4
• Molecular Mass: 262.8256032
• Monoisotopic Mass: 261.94482926
• SMILES: c1(c(ccc(c1C(=O)O)F)Br)B(O)O
• Canonical SMILES: OB(c1c(Br)ccc(c1C(=O)O)F)O
• InChI: InChI=1S/C7H5BBrFO4/c9-3-1-2-4(10)5(7(11)12)6(3)8(13)14/h1-2,13-14H,(H,11,12)
• InChIKey: ZZKXENWZXHFTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-(dihydroxyboranyl)-6-fluorobenzoic acid
• IUPAC Traditional name: 3-bromo-2-(dihydroxyboranyl)-6-fluorobenzoic acid
• Synonyms: 2-Bromo-5-fluoro-6-carboxyphenylboronic acid

Database IDs

• MDL Number: MFCD12026716
• PubChem SID: 160995949
• PubChem CID: 46736806

CALCULATED PROPERTIES

• Acid pKa: 2.4937372
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.83704954
• LogD (pH = 7.4): -1.6198198
• Log P: 2.087
• Molar Refractivity: 45.6989 cm^3
• Polarizability: 18.803696 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false