6-chloro-2-phenylpyrimidine-4-carbonitrile

• ChemBase ID: 51794
• Molecular Formular: C11H6ClN3
• Molecular Mass: 215.63844
• Monoisotopic Mass: 215.02502489
• SMILES: n1c(nc(cc1Cl)C#N)c1ccccc1
• Canonical SMILES: N#Cc1cc(Cl)nc(n1)c1ccccc1
• InChI: InChI=1S/C11H6ClN3/c12-10-6-9(7-13)14-11(15-10)8-4-2-1-3-5-8/h1-6H
• InChIKey: RUWOWLLJBPBBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-phenylpyrimidine-4-carbonitrile
• IUPAC Traditional name: 6-chloro-2-phenylpyrimidine-4-carbonitrile
• Synonyms: 6-Chloro-2-phenylpyrimidine-4-carbonitrile

Database IDs

• MDL Number: MFCD16710274
• PubChem SID: 162056557
• PubChem CID: 51072025

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4963765
• LogD (pH = 7.4): 3.4963765
• Log P: 3.4963765
• Molar Refractivity: 69.3491 cm^3
• Polarizability: 22.587008 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%