2-(4-chlorobenzoyl)pyrazine

• ChemBase ID: 236148
• Molecular Formular: C11H7ClN2O
• Molecular Mass: 218.63908
• Monoisotopic Mass: 218.02469053
• SMILES: C(=O)(c1nccnc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1cnccn1
• InChI: InChI=1S/C11H7ClN2O/c12-9-3-1-8(2-4-9)11(15)10-7-13-5-6-14-10/h1-7H
• InChIKey: YXRYQDHLSKMOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzoyl)pyrazine
• IUPAC Traditional name: 2-(4-chlorobenzoyl)pyrazine
• Synonyms: 2-[(4-chlorophenyl)carbonyl]pyrazine

Database IDs

• MDL Number: MFCD00160526
• PubChem SID: 164292058
• PubChem CID: 20522669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9871486
• LogD (pH = 7.4): 1.987149
• Log P: 1.987149
• Molar Refractivity: 56.7525 cm^3
• Polarizability: 22.067423 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.246

Product Information

• Purity: 95%