1,2-dichloro-1,1,2-trifluorooctane

• ChemBase ID: 97630
• Molecular Formular: C8H13Cl2F3
• Molecular Mass: 237.0900296
• Monoisotopic Mass: 236.03464044
• SMILES: FC(C(CCCCCC)(F)Cl)(F)Cl
• Canonical SMILES: CCCCCCC(C(Cl)(F)F)(Cl)F
• InChI: InChI=1S/C8H13Cl2F3/c1-2-3-4-5-6-7(9,11)8(10,12)13/h2-6H2,1H3
• InChIKey: RICKPCMLOQNFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-1,1,2-trifluorooctane
• IUPAC Traditional name: 1,2-dichloro-1,1,2-trifluorooctane
• Synonyms: 1,2-Dichloro-1,1,2-trifluorooctane

Database IDs

• CAS Number: 219905-95-7
• MDL Number: MFCD00155757
• PubChem SID: 162084224
• PubChem CID: 2782514

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8962812
• LogD (pH = 7.4): 4.8962812
• Log P: 4.8962812
• Molar Refractivity: 49.6274 cm^3
• Polarizability: 18.671705 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-79°C/15mm

Safety Information

• Storage Warning: Irritant