2-bromo-2,3,3,3-tetrafluoropropanoic acid

• ChemBase ID: 9806
• Molecular Formular: C3HBrF4O2
• Molecular Mass: 224.9364528
• Monoisotopic Mass: 223.90960415
• SMILES: O=C(C(C(F)(F)F)(Br)F)O
• Canonical SMILES: OC(=O)C(C(F)(F)F)(Br)F
• InChI: InChI=1S/C3HBrF4O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)
• InChIKey: QUWQIQACQOVGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2,3,3,3-tetrafluoropropanoic acid
• IUPAC Traditional name: 2-bromo-2,3,3,3-tetrafluoropropanoic acid
• Synonyms: 2-Bromotetrafluoropropionic acid; 2-Bromo-2,3,3,3-tetrafluoropropionic acid

Database IDs

• CAS Number: 13859-31-9
• MDL Number: MFCD02183518
• PubChem SID: 160973113
• PubChem CID: 2782466

CALCULATED PROPERTIES

• Acid pKa: 1.4173568
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5257914
• LogD (pH = 7.4): -1.6453403
• Log P: 1.9438587
• Molar Refractivity: 26.057 cm^3
• Polarizability: 10.264578 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 58-60°C/22mm; 60°C

Safety Information

• Storage Warning: Corrosive/Irritant; IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%