2-chloropyrimidine-4-carbonitrile

• ChemBase ID: 44401
• Molecular Formular: C5H2ClN3
• Molecular Mass: 139.54248
• Monoisotopic Mass: 138.99372476
• SMILES: n1c(nc(cc1)C#N)Cl
• Canonical SMILES: N#Cc1ccnc(n1)Cl
• InChI: InChI=1S/C5H2ClN3/c6-5-8-2-1-4(3-7)9-5/h1-2H
• InChIKey: HXVQPZSXXYOZMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyrimidine-4-carbonitrile
• IUPAC Traditional name: 2-chloropyrimidine-4-carbonitrile
• Synonyms: 2-Chloro-4-pyrimidinecarbonitrile; 2-Chloro-4-cyanopyrimidine; 2-Chloropyrimidine-4-carbonitrile

Database IDs

• CAS Number: 5428-89-7; 75833-38-4
• MDL Number: MFCD00234989
• PubChem SID: 162049164
• PubChem CID: 246647

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2002323
• LogD (pH = 7.4): 1.2002323
• Log P: 1.2002323
• Molar Refractivity: 33.5705 cm^3
• Polarizability: 12.447568 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55 °C; 53-55°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 97%; 98%