4-chloro-6-methyl-2-phenylpyrimidine

• ChemBase ID: 16784
• Molecular Formular: C11H9ClN2
• Molecular Mass: 204.65556
• Monoisotopic Mass: 204.04542598
• SMILES: c1(c2ccccc2)nc(cc(n1)Cl)C
• Canonical SMILES: Cc1cc(Cl)nc(n1)c1ccccc1
• InChI: InChI=1S/C11H9ClN2/c1-8-7-10(12)14-11(13-8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: MOLLLUIWZOISLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-2-phenylpyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-2-phenylpyrimidine
• Synonyms: 4-Chloro-6-methyl-2-phenyl-pyrimidine; 4-chloro-6-methyl-2-phenylpyrimidine

Database IDs

• CAS Number: 29509-92-0
• MDL Number: MFCD00296931
• PubChem SID: 160980091
• PubChem CID: 598255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4560626
• LogD (pH = 7.4): 3.4563742
• Log P: 3.456378
• Molar Refractivity: 68.591 cm^3
• Polarizability: 22.5115 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%