2-chloro-4-phenylpyrimidine

• ChemBase ID: 92619
• Molecular Formular: C10H7ClN2
• Molecular Mass: 190.62898
• Monoisotopic Mass: 190.02977591
• SMILES: n1c(nc(cc1)c1ccccc1)Cl
• Canonical SMILES: Clc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C10H7ClN2/c11-10-12-7-6-9(13-10)8-4-2-1-3-5-8/h1-7H
• InChIKey: AAZYJKNISGEWEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-phenylpyrimidine
• IUPAC Traditional name: 2-chloro-4-phenylpyrimidine
• Synonyms: 2-chloro-4-phenylpyrimidine; 2-Chloro-4-phenylpyrimidine 95%

Database IDs

• CAS Number: 13036-50-5
• MDL Number: MFCD00234600
• PubChem SID: 162079317
• PubChem CID: 605356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9913611
• LogD (pH = 7.4): 2.9913614
• Log P: 2.9913614
• Molar Refractivity: 52.9851 cm^3
• Polarizability: 21.498798 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88°C

Safety Information

• Storage Warning: Harmful/Keep Cold

Product Information

• Purity: 95%; 98%