5-bromo-4-chloro-4,5,5-trifluoropent-2-enoic acid

• ChemBase ID: 94175
• Molecular Formular: C5H3BrClF3O2
• Molecular Mass: 267.4283296
• Monoisotopic Mass: 265.89570368
• SMILES: BrC(F)(F)C(/C=C/C(=O)O)(F)Cl
• Canonical SMILES: OC(=O)/C=C/C(C(Br)(F)F)(Cl)F
• InChI: InChI=1S/C5H3BrClF3O2/c6-5(9,10)4(7,8)2-1-3(11)12/h1-2H,(H,11,12)
• InChIKey: DNFYVWJPGXJDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-4,5,5-trifluoropent-2-enoic acid
• IUPAC Traditional name: 5-bromo-4-chloro-4,5,5-trifluoropent-2-enoic acid
• Synonyms: 5-Bromo-4-chloro-4,5,5-trifluoropent-2-enoic acid 97%

Database IDs

• MDL Number: MFCD00153683
• PubChem SID: 162080830
• PubChem CID: 5702815

CALCULATED PROPERTIES

• Acid pKa: 2.9512973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26838705
• LogD (pH = 7.4): -0.70495635
• Log P: 2.7751386
• Molar Refractivity: 41.1272 cm^3
• Polarizability: 15.22016 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant