4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-yne

• ChemBase ID: 93620
• Molecular Formular: C6HF9
• Molecular Mass: 244.0577688
• Monoisotopic Mass: 243.99345401
• SMILES: FC(C(C(F)(F)F)(C#C)C(F)(F)F)(F)F
• Canonical SMILES: C#CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6HF9/c1-2-3(4(7,8)9,5(10,11)12)6(13,14)15/h1H
• InChIKey: IAVPFYFZUPGGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-yne
• IUPAC Traditional name: 4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-yne
• Synonyms: 3-(Nonafluoro-tert-butyl)prop-1-yne

Database IDs

• CAS Number: 14115-48-1
• MDL Number: MFCD00156040
• PubChem SID: 162080305
• PubChem CID: 2782628

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1151934
• LogD (pH = 7.4): 3.1151934
• Log P: 3.1151934
• Molar Refractivity: 30.489 cm^3
• Polarizability: 10.656633 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 39-39.5°C
• Density: 1.5252
• Refractive Index: 1.285

Safety Information

• Storage Warning: Irritant