2-chloro-1,1,1,3,3,3-hexafluoropropane

• ChemBase ID: 7004
• Molecular Formular: C3HClF6
• Molecular Mass: 186.4834592
• Monoisotopic Mass: 185.96709703
• SMILES: C(C(C(F)(F)F)Cl)(F)(F)F
• Canonical SMILES: ClC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C3HClF6/c4-1(2(5,6)7)3(8,9)10/h1H
• InChIKey: BKWAVXQSZLEURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,1,1,3,3,3-hexafluoropropane
• IUPAC Traditional name: 2-chloro-1,1,1,3,3,3-hexafluoropropane
• Synonyms: 2-Chloro-1,1,1,3,3,3-hexafluoropropane

Database IDs

• CAS Number: 431-87-8
• MDL Number: MFCD01698452
• PubChem SID: 160970311
• PubChem CID: 9894

CALCULATED PROPERTIES

• Acid pKa: 15.468772
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8059742
• LogD (pH = 7.4): 2.8059742
• Log P: 2.8059742
• Molar Refractivity: 21.8827 cm^3
• Polarizability: 8.260539 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -119.6°C
• Boiling Point: 14.1°C

Safety Information

• Storage Warning: GAS
• TSCA Listed: false

Product Information

• Purity: 97%