3-[(6-methylpyrazin-2-yl)oxy]benzoyl chloride

• ChemBase ID: 76037
• Molecular Formular: C12H9ClN2O2
• Molecular Mass: 248.66506
• Monoisotopic Mass: 248.03525522
• SMILES: O(c1nc(cnc1)C)c1cc(ccc1)C(=O)Cl
• Canonical SMILES: Cc1cncc(n1)Oc1cccc(c1)C(=O)Cl
• InChI: InChI=1S/C12H9ClN2O2/c1-8-6-14-7-11(15-8)17-10-4-2-3-9(5-10)12(13)16/h2-7H,1H3
• InChIKey: YVVBBJRSYHOKJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-methylpyrazin-2-yl)oxy]benzoyl chloride
• IUPAC Traditional name: 3-[(6-methylpyrazin-2-yl)oxy]benzoyl chloride
• Synonyms: 3-[(6-Methylpyrazin-2-yl)oxy]benzoyl chloride 97%

Database IDs

• CAS Number: 921938-93-4
• MDL Number: MFCD09817521
• PubChem SID: 162040955
• PubChem CID: 24229675

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9549265
• LogD (pH = 7.4): 1.9549284
• Log P: 1.9549284
• Molar Refractivity: 64.0047 cm^3
• Polarizability: 24.412405 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69.5-70.5°C

Safety Information

• Storage Warning: Corrosive