2-(3-bromophenyl)-2,2-difluoroacetic acid

• ChemBase ID: 285445
• Molecular Formular: C8H5BrF2O2
• Molecular Mass: 251.0249064
• Monoisotopic Mass: 249.94409784
• SMILES: C(C(=O)O)(c1cc(Br)ccc1)(F)F
• Canonical SMILES: Brc1cccc(c1)C(C(=O)O)(F)F
• InChI: InChI=1S/C8H5BrF2O2/c9-6-3-1-2-5(4-6)8(10,11)7(12)13/h1-4H,(H,12,13)
• InChIKey: CYIBFFJUPHCMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-2,2-difluoroacetic acid
• IUPAC Traditional name: (3-bromophenyl)difluoroacetic acid
• Synonyms: 2-(3-bromophenyl)-2,2-difluoroacetic acid

Database IDs

• MDL Number: MFCD11167799
• PubChem SID: 180670976
• PubChem CID: 28740330

CALCULATED PROPERTIES

• Acid pKa: 1.9918891
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07000763
• LogD (pH = 7.4): -0.37600878
• Log P: 3.1477551
• Molar Refractivity: 45.1072 cm^3
• Polarizability: 17.268042 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.973

Product Information

• Purity: 95%