1,2-dichloro-1,1,2-trifluorooct-3-ene

• ChemBase ID: 97640
• Molecular Formular: C8H11Cl2F3
• Molecular Mass: 235.0741496
• Monoisotopic Mass: 234.01899037
• SMILES: FC(C(/C=C/CCCC)(F)Cl)(F)Cl
• Canonical SMILES: CCCC/C=C/C(C(Cl)(F)F)(Cl)F
• InChI: InChI=1S/C8H11Cl2F3/c1-2-3-4-5-6-7(9,11)8(10,12)13/h5-6H,2-4H2,1H3
• InChIKey: NEFLHKGXWFDDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-1,1,2-trifluorooct-3-ene
• IUPAC Traditional name: 1,2-dichloro-1,1,2-trifluorooct-3-ene
• Synonyms: 1,2-Dichloro-1,1,2-trifluorooct-3-ene

Database IDs

• CAS Number: 219904-95-7
• MDL Number: MFCD00155759
• PubChem SID: 162084231
• PubChem CID: 14637111

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9189687
• LogD (pH = 7.4): 4.9189687
• Log P: 4.9189687
• Molar Refractivity: 50.4796 cm^3
• Polarizability: 18.41609 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77-78°C/17mm

Safety Information

• Storage Warning: Irritant