2,6-dichloropyrimidine-4-carbonitrile

• ChemBase ID: 70830
• Molecular Formular: C5HCl2N3
• Molecular Mass: 173.98754
• Monoisotopic Mass: 172.95475241
• SMILES: c1(nc(cc(n1)Cl)C#N)Cl
• Canonical SMILES: N#Cc1cc(Cl)nc(n1)Cl
• InChI: InChI=1S/C5HCl2N3/c6-4-1-3(2-8)9-5(7)10-4/h1H
• InChIKey: HLAOENZTDMPYNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloropyrimidine-4-carbonitrile
• IUPAC Traditional name: 2,6-dichloropyrimidine-4-carbonitrile
• Synonyms: 2,6-Dichloropyrimidine-4-carbonitrile; 2,6-dichloro-4-pyrimidinecarbonitrile

Database IDs

• CAS Number: 26293-93-6
• MDL Number: MFCD16988336
• PubChem SID: 162036539
• PubChem CID: 52987898

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.024454
• LogD (pH = 7.4): 2.024454
• Log P: 2.024454
• Molar Refractivity: 39.4366 cm^3
• Polarizability: 14.479644 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%