2,3-dichloro-5-(trifluoromethyl)pyridine-4-carbonitrile

• ChemBase ID: 50742
• Molecular Formular: C7HCl2F3N2
• Molecular Mass: 240.9974496
• Monoisotopic Mass: 239.94688806
• SMILES: c1(c(c(c(nc1)Cl)Cl)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1c(Cl)c(Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C7HCl2F3N2/c8-5-3(1-13)4(7(10,11)12)2-14-6(5)9/h2H
• InChIKey: BWMJZDYFJMJDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-5-(trifluoromethyl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2,3-dichloro-5-(trifluoromethyl)pyridine-4-carbonitrile
• Synonyms: 2,3-Dichloro-5-(trifluoromethyl)isonicotinonitrile

Database IDs

• MDL Number: MFCD14581647
• PubChem SID: 162055505
• PubChem CID: 45588054

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9177847
• LogD (pH = 7.4): 2.9177847
• Log P: 2.9177847
• Molar Refractivity: 46.2673 cm^3
• Polarizability: 16.723528 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 52 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%