5-bromo-4-chloro-4,5,5-trifluoropent-2-en-1-ol

• ChemBase ID: 94176
• Molecular Formular: C5H5BrClF3O
• Molecular Mass: 253.4448096
• Monoisotopic Mass: 251.91643912
• SMILES: BrC(C(F)(/C=C/CO)Cl)(F)F
• Canonical SMILES: OC/C=C/C(C(Br)(F)F)(Cl)F
• InChI: InChI=1S/C5H5BrClF3O/c6-5(9,10)4(7,8)2-1-3-11/h1-2,11H,3H2
• InChIKey: BNTVUYYZZUWBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-4,5,5-trifluoropent-2-en-1-ol
• IUPAC Traditional name: 5-bromo-4-chloro-4,5,5-trifluoropent-2-en-1-ol
• Synonyms: 5-Bromo-4-chloro-4,5,5-trifluoropent-2-en-1-ol 97%

Database IDs

• MDL Number: MFCD00153684
• PubChem SID: 162080831
• PubChem CID: 5702816

CALCULATED PROPERTIES

• Acid pKa: 15.617682
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4548643
• LogD (pH = 7.4): 2.4548643
• Log P: 2.4548643
• Molar Refractivity: 41.2598 cm^3
• Polarizability: 15.081243 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant