trifluoroacetonitrile

• ChemBase ID: 7754
• Molecular Formular: C2F3N
• Molecular Mass: 95.0233096
• Monoisotopic Mass: 94.99828367
• SMILES: C(#N)C(F)(F)F
• Canonical SMILES: N#CC(F)(F)F
• InChI: InChI=1S/C2F3N/c3-2(4,5)1-6
• InChIKey: SFFUEHODRAXXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroacetonitrile
• IUPAC Traditional name: acetonitrile, trifluoro-
• Synonyms: Trifluoroacetonitrile; Trifluoroacetonitrile 99%; Trifluoroacetonitrile; 三氟乙腈

Database IDs

• CAS Number: 353-85-5
• EC Number: 206-542-6
• MDL Number: MFCD00039478
• PubChem SID: 24878290; 160971061
• PubChem CID: 67710

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9669318
• LogD (pH = 7.4): 0.9669318
• Log P: 0.9669318
• Molar Refractivity: 12.6332 cm^3
• Polarizability: 4.323552 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: -64°C

Safety Information

• Storage Warning: GAS, TOXIC; Toxic
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1955
• German water hazard class: 3
• Hazard Class: 2.3
• Risk Statements: 26
• Safety Statements: 38
• TSCA Listed: true
• GHS Pictograms: GHS04; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H280-H330
• GHS Precautionary statements: P260-P284-P310-P410 + P403
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1955 2.3

Product Information

• Purity: 99%
• Linear Formula: CF3CN

DETAILS

Apollo Scientific Ltd - PC7190

Cylinder - CGA 110 connection

Sigma Aldrich - 544078

Packaging
10, 25 g in steel cylinder