2,3,5-trichloropyridine-4-carbonitrile

• ChemBase ID: 50974
• Molecular Formular: C6HCl3N2
• Molecular Mass: 207.44454
• Monoisotopic Mass: 205.92053108
• SMILES: c1(c(c(ncc1Cl)Cl)Cl)C#N
• Canonical SMILES: N#Cc1c(Cl)cnc(c1Cl)Cl
• InChI: InChI=1S/C6HCl3N2/c7-4-2-11-6(9)5(8)3(4)1-10/h2H
• InChIKey: VXPROKFFQFRCKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trichloropyridine-4-carbonitrile
• IUPAC Traditional name: 2,3,5-trichloropyridine-4-carbonitrile
• Synonyms: 2,3,5-Trichloropyridine-4-carbonitrile; 4-Cyano-2,3,5-trichloropyridine; 2,3,5-Trichloroisonicotinonitrile

Database IDs

• MDL Number: MFCD14584800
• PubChem SID: 162055737
• PubChem CID: 50853160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6439807
• LogD (pH = 7.4): 2.6439807
• Log P: 2.6439807
• Molar Refractivity: 45.0984 cm^3
• Polarizability: 17.21307 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 59 °C; 58-59°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%