2-chloro-6-(4-methylphenyl)pyrazine

• ChemBase ID: 796369
• Molecular Formular: C11H9ClN2
• Molecular Mass: 204.65556
• Monoisotopic Mass: 204.04542598
• SMILES: c1c(nc(cn1)c1ccc(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1)c1cncc(n1)Cl
• InChI: InChI=1S/C11H9ClN2/c1-8-2-4-9(5-3-8)10-6-13-7-11(12)14-10/h2-7H,1H3
• InChIKey: SPNHICMLNGTAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(4-methylphenyl)pyrazine
• IUPAC Traditional name: 2-chloro-6-(4-methylphenyl)pyrazine
• Synonyms: 2-Chloro-6-(p-tolyl)pyrazine

Database IDs

• CAS Number: 637352-85-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9086194
• LogD (pH = 7.4): 2.9086199
• Log P: 2.9086199
• Molar Refractivity: 57.4157 cm^3
• Polarizability: 23.211136 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%