3,3,4,4,5,5,5-heptafluoropent-1-yne

• ChemBase ID: 97026
• Molecular Formular: C5HF7
• Molecular Mass: 194.0502624
• Monoisotopic Mass: 193.99664757
• SMILES: FC(F)(F)C(F)(F)C(C#C)(F)F
• Canonical SMILES: C#CC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5HF7/c1-2-3(6,7)4(8,9)5(10,11)12/h1H
• InChIKey: GQXURUTWTUSYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,5-heptafluoropent-1-yne
• IUPAC Traditional name: 3,3,4,4,5,5,5-heptafluoropent-1-yne
• Synonyms: 3,3,4,4,5,5,5-Heptafluoropent-1-yne; 1H-Heptafluoropent-1-yne 97%

Database IDs

• CAS Number: 80337-25-3
• MDL Number: MFCD00082621
• PubChem SID: 162083654
• PubChem CID: 2782373

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7559896
• LogD (pH = 7.4): 2.7559896
• Log P: 2.7559896
• Molar Refractivity: 24.3353 cm^3
• Polarizability: 8.741161 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 18-20°C/710mm

Safety Information

• Storage Warning: Flammable

DETAILS

Apollo Scientific Ltd - PC3764

Cylinder - 1/4" NPT connection