2,3-dichloro-1,1,1,3-tetrafluorobutane

• ChemBase ID: 98977
• Molecular Formular: C4H4Cl2F4
• Molecular Mass: 198.9741728
• Monoisotopic Mass: 197.96261837
• SMILES: FC(C(C(F)(F)F)Cl)(Cl)C
• Canonical SMILES: ClC(C(Cl)(F)C)C(F)(F)F
• InChI: InChI=1S/C4H4Cl2F4/c1-3(6,7)2(5)4(8,9)10/h2H,1H3
• InChIKey: XNTBVWMRVVAYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-1,1,1,3-tetrafluorobutane
• IUPAC Traditional name: 2,3-dichloro-1,1,1,3-tetrafluorobutane
• Synonyms: 2,3-Dichloro-1H,1H,1H,3H-perfluorobutane; 2,3-Dichloro-1,1,1,3-tetrafluorobutane 97+%

Database IDs

• CAS Number: 437712-31-7
• PubChem SID: 162085288
• PubChem CID: 20632079

CALCULATED PROPERTIES

• Acid pKa: 18.244913
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9987037
• LogD (pH = 7.4): 2.9987037
• Log P: 2.9987037
• Molar Refractivity: 30.9333 cm^3
• Polarizability: 11.6606455 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant