2-(4-bromophenyl)-2,2-difluoroacetic acid

• ChemBase ID: 264404
• Molecular Formular: C8H5BrF2O2
• Molecular Mass: 251.0249064
• Monoisotopic Mass: 249.94409784
• SMILES: C(C(=O)O)(c1ccc(cc1)Br)(F)F
• Canonical SMILES: OC(=O)C(c1ccc(cc1)Br)(F)F
• InChI: InChI=1S/C8H5BrF2O2/c9-6-3-1-5(2-4-6)8(10,11)7(12)13/h1-4H,(H,12,13)
• InChIKey: ANGIHCJVNSDFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2,2-difluoroacetic acid
• IUPAC Traditional name: (4-bromophenyl)difluoroacetic acid
• Synonyms: 2-(4-bromophenyl)-2,2-difluoroacetic acid

Database IDs

• CAS Number: 913574-93-3
• MDL Number: MFCD11167796
• PubChem SID: 164320314
• PubChem CID: 28740315

CALCULATED PROPERTIES

• Acid pKa: 2.0157442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.057630897
• LogD (pH = 7.4): -0.37568894
• Log P: 3.1477551
• Molar Refractivity: 45.1072 cm^3
• Polarizability: 17.268011 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 2.973

Product Information

• Purity: 95%; 98%