3,3,3-trifluoroprop-1-yne

• ChemBase ID: 8292
• Molecular Formular: C3HF3
• Molecular Mass: 94.0352496
• Monoisotopic Mass: 94.00303469
• SMILES: C#CC(F)(F)F
• Canonical SMILES: C#CC(F)(F)F
• InChI: InChI=1S/C3HF3/c1-2-3(4,5)6/h1H
• InChIKey: PRDFNJUWGIQQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoroprop-1-yne
• IUPAC Traditional name: 3,3,3-trifluoroprop-1-yne
• Synonyms: 3,3,3-Trifluoro-1-propyne; (Trifluoromethyl)acetylene; 3,3,3-Trifluoroprop-1-yne 97%; 3,3,3-Trifluoropropyne; 3,3,3-三氟-1-丙炔

Database IDs

• CAS Number: 661-54-1
• EC Number: 211-548-7
• MDL Number: MFCD00041552
• PubChem SID: 24878291; 160971599
• PubChem CID: 69578

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3547043
• LogD (pH = 7.4): 1.3547043
• Log P: 1.3547043
• Molar Refractivity: 14.9993 cm^3
• Polarizability: 4.952867 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: -48°C; -48°C/705mm

Safety Information

• Storage Warning: GAS, FLAMMABLE; Highly Flammable/Irritant
• European Hazard Symbols: Flammable (F)
• UN Number: 3161
• German water hazard class: 3
• Hazard Class: 2.1
• Risk Statements: 11
• Safety Statements: 9-16-23-33
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3161 2.1

Product Information

• Purity: 97%; 98%
• Linear Formula: CF3C≡CH

DETAILS

Apollo Scientific Ltd - PC7830

Cylinder - CGA 350 connection

Sigma Aldrich - 544086

Packaging
10, 25 g in steel cylinder