1,4-dichloro-1,1,2,2,3,3,4,4-octafluorobutane

• ChemBase ID: 11898
• Molecular Formular: C4Cl2F8
• Molecular Mass: 270.9360256
• Monoisotopic Mass: 269.92493112
• SMILES: C(C(C(C(Cl)(F)F)(F)F)(F)F)(Cl)(F)F
• Canonical SMILES: FC(C(C(Cl)(F)F)(F)F)(C(Cl)(F)F)F
• InChI: InChI=1S/C4Cl2F8/c5-3(11,12)1(7,8)2(9,10)4(6,13)14
• InChIKey: LGBGVSJBKFDYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-1,1,2,2,3,3,4,4-octafluorobutane
• IUPAC Traditional name: 1,4-dichloro-1,1,2,2,3,3,4,4-octafluorobutane
• Synonyms: 1,4-Dichlorooctafluorobutane

Database IDs

• CAS Number: 679-85-6
• MDL Number: MFCD00155749
• PubChem SID: 160975205
• PubChem CID: 67729

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8963761
• LogD (pH = 7.4): 3.8963761
• Log P: 3.8963761
• Molar Refractivity: 31.8748 cm^3
• Polarizability: 12.136961 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64-65.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%