5-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 21462
• Molecular Formular: C7H3F3N2
• Molecular Mass: 172.1073296
• Monoisotopic Mass: 172.02483277
• SMILES: C(#N)c1cc(cnc1)C(F)(F)F
• Canonical SMILES: N#Cc1cncc(c1)C(F)(F)F
• InChI: InChI=1S/C7H3F3N2/c8-7(9,10)6-1-5(2-11)3-12-4-6/h1,3-4H
• InChIKey: HAWFNLPVIMFXGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 5-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 5-(Trifluoromethyl)nicotinonitrile; 5-(Trifluoromethyl)nicotinonitrile; 5-(Trifluoromethyl)pyridine-3-carbonitrile; 5-(三氟甲基)烟腈; 5-(三氟甲基)吡啶-3-甲腈

Database IDs

• CAS Number: 951624-83-2
• MDL Number: MFCD07368841
• PubChem SID: 160984769
• PubChem CID: 28306168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4895151
• LogD (pH = 7.4): 1.489518
• Log P: 1.489518
• Molar Refractivity: 35.5964 cm^3
• Polarizability: 12.587865 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-46 °C; 46-47°C
• Flash Point: 179.6 °F; 82 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 7/9-22-24/25-26-36/37/39-45-51
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H3F3N2

DETAILS

Sigma Aldrich - 708151

Packaging
250 mg in glass bottle