5-bromo-2,3-difluorobenzoic acid

• ChemBase ID: 812301
• Molecular Formular: C7H3BrF2O2
• Molecular Mass: 236.9983264
• Monoisotopic Mass: 235.92844778
• SMILES: c1(C(=O)O)c(c(cc(c1)Br)F)F
• Canonical SMILES: Brc1cc(F)c(c(c1)C(=O)O)F
• InChI: InChI=1S/C7H3BrF2O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
• InChIKey: IOYATAKVVIXJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-difluorobenzoic acid
• IUPAC Traditional name: 5-bromo-2,3-difluorobenzoic acid
• Synonyms: 5-BROMO-2,3-DIFLUOROBENZOIC ACID

Database IDs

• CAS Number: 887585-64-0

CALCULATED PROPERTIES

• Acid pKa: 2.8389745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07815458
• LogD (pH = 7.4): -0.8058776
• Log P: 2.6849852
• Molar Refractivity: 41.3698 cm^3
• Polarizability: 15.444815 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%