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

• ChemBase ID: 93082
• Molecular Formular: C3H2F6
• Molecular Mass: 152.0383992
• Monoisotopic Mass: 152.00606938
• SMILES: FC(C(C(F)(F)F)F)F
• Canonical SMILES: FC(C(C(F)(F)F)F)F
• InChI: InChI=1S/C3H2F6/c4-1(2(5)6)3(7,8)9/h1-2H
• InChIKey: FYIRUPZTYPILDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,3,3-hexafluoropropane
• IUPAC Traditional name: 1,1,1,2,3,3-hexafluoropropane
• Synonyms: 1,1,1,2,3,3-Hexafluoropropane; 1H,2H-Perfluoropropane 99.5%; 1H,2H-Perfluoropropane (FC-236ea) 97%

Database IDs

• CAS Number: 431-63-0
• PubChem SID: 162079778
• PubChem CID: 79009

CALCULATED PROPERTIES

• Acid pKa: 16.331463
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8537138
• LogD (pH = 7.4): 1.8537138
• Log P: 1.8537138
• Molar Refractivity: 16.2499 cm^3
• Polarizability: 6.311738 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 6.5°C
• Density: 1.390

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC4787

Cylinder - 1/4" NPT connection