2-benzoyl-3-chloropyrazine

• ChemBase ID: 802271
• Molecular Formular: C11H7ClN2O
• Molecular Mass: 218.63908
• Monoisotopic Mass: 218.02469053
• SMILES: C(=O)(c1ccccc1)c1c(nccn1)Cl
• Canonical SMILES: Clc1nccnc1C(=O)c1ccccc1
• InChI: InChI=1S/C11H7ClN2O/c12-11-9(13-6-7-14-11)10(15)8-4-2-1-3-5-8/h1-7H
• InChIKey: HPNXDUXDGMPNOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-3-chloropyrazine
• IUPAC Traditional name: 2-benzoyl-3-chloropyrazine
• Synonyms: (3-CHLOROPYRAZIN-2-YL)(PHENYL)METHANONE

Database IDs

• CAS Number: 121246-91-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2073262
• LogD (pH = 7.4): 2.2073262
• Log P: 2.2073262
• Molar Refractivity: 57.8138 cm^3
• Polarizability: 22.158136 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%