1,6-dibromo-2-chloro-1,1,2-trifluorohexane

• ChemBase ID: 97541
• Molecular Formular: C6H8Br2ClF3
• Molecular Mass: 332.3839296
• Monoisotopic Mass: 329.8633366
• SMILES: BrCCCCC(C(F)(F)Br)(F)Cl
• Canonical SMILES: BrCCCCC(C(Br)(F)F)(Cl)F
• InChI: InChI=1S/C6H8Br2ClF3/c7-4-2-1-3-5(9,10)6(8,11)12/h1-4H2
• InChIKey: YUXDDFBZPHVKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dibromo-2-chloro-1,1,2-trifluorohexane
• IUPAC Traditional name: 1,6-dibromo-2-chloro-1,1,2-trifluorohexane
• Synonyms: 2-Chloro-1,6-dibromo-1,1,2-trifluorohexane

Database IDs

• CAS Number: 126828-28-2
• MDL Number: MFCD01075263
• PubChem SID: 162084148
• PubChem CID: 2782502

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2609253
• LogD (pH = 7.4): 4.2609253
• Log P: 4.2609253
• Molar Refractivity: 51.1971 cm^3
• Polarizability: 19.484085 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant