2,6-dichloro-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 6589
• Molecular Formular: C7HCl2F3N2
• Molecular Mass: 240.9974496
• Monoisotopic Mass: 239.94688806
• SMILES: c1(c(cc(nc1Cl)Cl)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1c(Cl)nc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C7HCl2F3N2/c8-5-1-4(7(10,11)12)3(2-13)6(9)14-5/h1H
• InChIKey: WRXXBTBGBXYHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2,6-dichloro-4-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile; 3-Cyano-2,6-dichloro-4-(trifluoromethyl)pyridine; 2,6-Dichloro-4-(trifluoromethyl)pyridine-3-carbonitrile; 2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile 97%

Database IDs

• CAS Number: 13600-42-5
• MDL Number: MFCD00084977
• PubChem SID: 160969896
• PubChem CID: 2736726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1379619
• LogD (pH = 7.4): 3.1379619
• Log P: 3.1379619
• Molar Refractivity: 47.3286 cm^3
• Polarizability: 16.74139 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37°C; 37 - 40 °C

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false

Product Information

• Purity: > 95%; 97%; 98%