2-bromo-2,2-difluoroacetic acid

• ChemBase ID: 10012
• Molecular Formular: C2HBrF2O2
• Molecular Mass: 174.9289464
• Monoisotopic Mass: 173.91279771
• SMILES: O=C(C(F)(F)Br)O
• Canonical SMILES: OC(=O)C(Br)(F)F
• InChI: InChI=1S/C2HBrF2O2/c3-2(4,5)1(6)7/h(H,6,7)
• InChIKey: LZCMQBRCQWOSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2,2-difluoroacetic acid
• IUPAC Traditional name: bromodifluoroacetic acid
• Synonyms: Bromodifluoroacetic acid; Bromodifluoroacetic acid 97%; bromo(difluoro)acetic acid

Database IDs

• CAS Number: 354-08-5
• MDL Number: MFCD02183519
• PubChem SID: 160973319
• PubChem CID: 2773282

CALCULATED PROPERTIES

• Acid pKa: 0.78479344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2360017
• LogD (pH = 7.4): -2.263069
• Log P: 1.2660424
• Molar Refractivity: 21.2972 cm^3
• Polarizability: 8.378873 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40°C
• Boiling Point: 145-160°C
• Hydrophobicity(logP): 0.945

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• TSCA Listed: false

Product Information

• Purity: 95%; 97%