3-bromo-4,5-difluorobenzoic acid

• ChemBase ID: 294918
• Molecular Formular: C7H3BrF2O2
• Molecular Mass: 236.9983264
• Monoisotopic Mass: 235.92844778
• SMILES: OC(=O)c1cc(Br)c(F)c(F)c1
• Canonical SMILES: OC(=O)c1cc(F)c(c(c1)Br)F
• InChI: InChI=1S/C7H3BrF2O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
• InChIKey: PBUNICLVOHJWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4,5-difluorobenzoic acid
• IUPAC Traditional name: 3-bromo-4,5-difluorobenzoic acid
• Synonyms: 3-Bromo-4,5-difluorobenzoic acid

Database IDs

• CAS Number: 1244642-73-6
• MDL Number: MFCD20233291
• PubChem SID: 180680449
• PubChem CID: 56604632

CALCULATED PROPERTIES

• Acid pKa: 3.793624
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9766311
• LogD (pH = 7.4): -0.58031386
• Log P: 2.6849852
• Molar Refractivity: 41.3698 cm^3
• Polarizability: 15.449128 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%