trichloropyrimidine-5-carbonitrile

• ChemBase ID: 67713
• Molecular Formular: C5Cl3N3
• Molecular Mass: 208.4326
• Monoisotopic Mass: 206.91578006
• SMILES: c1(nc(c(c(n1)Cl)C#N)Cl)Cl
• Canonical SMILES: N#Cc1c(Cl)nc(nc1Cl)Cl
• InChI: InChI=1S/C5Cl3N3/c6-3-2(1-9)4(7)11-5(8)10-3
• InChIKey: IAJCAZVXGKGAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloropyrimidine-5-carbonitrile
• IUPAC Traditional name: trichloropyrimidine-5-carbonitrile
• Synonyms: 2,4,6-Trichloro-5-cyanopyrimidine; 2,4,6-TrichloropyriMidine-5-carbonitrile

Database IDs

• CAS Number: 3029-64-9
• MDL Number: MFCD07636745
• PubChem SID: 162033448
• PubChem CID: 250945

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4628258
• LogD (pH = 7.4): 2.4628258
• Log P: 2.4628258
• Molar Refractivity: 45.6747 cm^3
• Polarizability: 16.553146 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%