1,2-dichloro-1,1,3,3,3-pentafluoropropane

• ChemBase ID: 11899
• Molecular Formular: C3HCl2F5
• Molecular Mass: 202.938056
• Monoisotopic Mass: 201.93754649
• SMILES: C(C(F)(Cl)F)(C(F)(F)F)Cl
• Canonical SMILES: ClC(C(Cl)(F)F)C(F)(F)F
• InChI: InChI=1S/C3HCl2F5/c4-1(2(5,6)7)3(8,9)10/h1H
• InChIKey: XAHBEACGJQDUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 431-86-7
• MDL Number: MFCD00054727
• PubChem SID: 160975206
• PubChem CID: 61115

CALCULATED PROPERTIES

• Acid pKa: 16.261574
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.012661
• LogD (pH = 7.4): 3.012661
• Log P: 3.012661
• Molar Refractivity: 26.7175 cm^3
• Polarizability: 10.091427 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50.4°C
• Density: 1.5564
• Refractive Index: 1.3224

Safety Information

• Storage Warning: IRRITANT-HARMFUL, OZONE DEPLETER
• TSCA Listed: false

Product Information

• Purity: 97%