4-[5-(trifluoromethyl)pyridin-2-yl]benzonitrile

• ChemBase ID: 99454
• Molecular Formular: C13H7F3N2
• Molecular Mass: 248.2032896
• Monoisotopic Mass: 248.05613289
• SMILES: n1cc(ccc1c1ccc(cc1)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H7F3N2/c14-13(15,16)11-5-6-12(18-8-11)10-3-1-9(7-17)2-4-10/h1-6,8H
• InChIKey: DFPKSXZRVOQLJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(trifluoromethyl)pyridin-2-yl]benzonitrile
• IUPAC Traditional name: 4-[5-(trifluoromethyl)pyridin-2-yl]benzonitrile
• Synonyms: 4-[5-(Trifluoromethyl)pyridin-2-yl]benzonitrile 97%; 4-[5-(trifluoromethyl)pyrid-2-yl]benzonitrile

Database IDs

• CAS Number: 892501-99-4
• MDL Number: MFCD09064969
• PubChem SID: 162085719
• PubChem CID: 24229535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.519844
• LogD (pH = 7.4): 3.522559
• Log P: 3.5225937
• Molar Refractivity: 60.3606 cm^3
• Polarizability: 23.171152 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122.5-124°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%