2,4-dichloropyrimidine-5-carbonitrile

• ChemBase ID: 68456
• Molecular Formular: C5HCl2N3
• Molecular Mass: 173.98754
• Monoisotopic Mass: 172.95475241
• SMILES: c1(nc(c(cn1)C#N)Cl)Cl
• Canonical SMILES: N#Cc1cnc(nc1Cl)Cl
• InChI: InChI=1S/C5HCl2N3/c6-4-3(1-8)2-9-5(7)10-4/h2H
• InChIKey: KMHSUNDEGHRBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloropyrimidine-5-carbonitrile
• IUPAC Traditional name: 2,4-dichloropyrimidine-5-carbonitrile
• Synonyms: 2,4-Dichloro-5-cyanopyrimidine; 2,4-Dichloropyrimidine-5-carbonitrile

Database IDs

• CAS Number: 3177-24-0
• MDL Number: MFCD09746248
• PubChem SID: 162034187
• PubChem CID: 14026907

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6386038
• LogD (pH = 7.4): 1.6386038
• Log P: 1.6386038
• Molar Refractivity: 39.8086 cm^3
• Polarizability: 14.489088 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+%