6-bromo-5-chloro-5,6,6-trifluorohexan-2-one

• ChemBase ID: 97974
• Molecular Formular: C6H7BrClF3O
• Molecular Mass: 267.4713896
• Monoisotopic Mass: 265.93208918
• SMILES: O=C(C)CCC(F)(C(F)(F)Br)Cl
• Canonical SMILES: CC(=O)CCC(C(Br)(F)F)(Cl)F
• InChI: InChI=1S/C6H7BrClF3O/c1-4(12)2-3-5(8,9)6(7,10)11/h2-3H2,1H3
• InChIKey: IPNZTHFBEOLUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-chloro-5,6,6-trifluorohexan-2-one
• IUPAC Traditional name: 6-bromo-5-chloro-5,6,6-trifluorohexan-2-one
• Synonyms: 6-Bromo-5-chloro-2-oxo-5,6,6-trifluorohexane; 6-Bromo-5-chloro-5,6,6-trifluorohexan-2-one

Database IDs

• CAS Number: 155630-26-5
• PubChem SID: 162084451
• PubChem CID: 10956501

CALCULATED PROPERTIES

• Acid pKa: 16.323181
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7223318
• LogD (pH = 7.4): 2.7223318
• Log P: 2.7223318
• Molar Refractivity: 43.8494 cm^3
• Polarizability: 16.561258 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant