4-chloro-2-phenylpyrimidine

• ChemBase ID: 63554
• Molecular Formular: C10H7ClN2
• Molecular Mass: 190.62898
• Monoisotopic Mass: 190.02977591
• SMILES: c1(nccc(Cl)n1)c1ccccc1
• Canonical SMILES: Clc1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C10H7ClN2/c11-9-6-7-12-10(13-9)8-4-2-1-3-5-8/h1-7H
• InChIKey: RDLQLVAVVVLVEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-phenylpyrimidine
• IUPAC Traditional name: 4-chloro-2-phenylpyrimidine
• Synonyms: 4-Chloro-2-phenyl-pyrimidine; 4-chloro-2-phenylpyrimidine

Database IDs

• CAS Number: 14790-42-2
• MDL Number: MFCD00234601
• PubChem SID: 162029293
• PubChem CID: 259157

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2555847
• LogD (pH = 7.4): 3.2556493
• Log P: 3.2556503
• Molar Refractivity: 63.9995 cm^3
• Polarizability: 20.747187 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.537

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%; 98%