2-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 100602
• Molecular Formular: C7H3F3N2
• Molecular Mass: 172.1073296
• Monoisotopic Mass: 172.02483277
• SMILES: n1c(c(ccc1)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1cccnc1C(F)(F)F
• InChI: InChI=1S/C7H3F3N2/c8-7(9,10)6-5(4-11)2-1-3-12-6/h1-3H
• InChIKey: APSXEJUOOOHRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-(Trifluoromethyl)pyridine-3-carbonitrile; 2-(Trifluoromethyl)nicotinonitrile; 2-(Trifluoromethyl)-3-cyanopyridine; 2-(Trifluoromethyl)nicotinonitrile; 2-(Trifluoromethyl)pyridine-3-carbonitrile; 2-(三氟甲基)-3-氰基吡啶; 2-(三氟甲基)烟腈; 2-(三氟甲基)吡啶-3-甲腈

Database IDs

• CAS Number: 870066-15-2
• MDL Number: MFCD08741366
• PubChem SID: 162086881
• PubChem CID: 26986387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8753684
• LogD (pH = 7.4): 1.8753684
• Log P: 1.8753684
• Molar Refractivity: 35.2244 cm^3
• Polarizability: 12.591877 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.3437 g/mL at 25 °C; 1.344
• Refractive Index: 1.4641; n20/D 1.4641

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H3F3N2

DETAILS

Sigma Aldrich - 686964

Packaging
1 g in glass bottle
250 mg in glass bottle