4-(pyrazin-2-yloxy)benzaldehyde

• ChemBase ID: 76338
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: n1ccnc(c1)Oc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)Oc1nccnc1
• InChI: InChI=1S/C11H8N2O2/c14-8-9-1-3-10(4-2-9)15-11-7-12-5-6-13-11/h1-8H
• InChIKey: CVXVCLKXSLVETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrazin-2-yloxy)benzaldehyde
• IUPAC Traditional name: 4-(pyrazin-2-yloxy)benzaldehyde
• Synonyms: 2-(4-Formylphenoxy)pyrazine; 4-[(Pyrazin-2-yl)oxy]benzaldehyde; 4-(pyrazin-2-yloxy)benzaldehyde

Database IDs

• CAS Number: 866156-93-6
• MDL Number: MFCD02667635
• PubChem SID: 162041244
• PubChem CID: 3614411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3451464
• LogD (pH = 7.4): 1.345148
• Log P: 1.345148
• Molar Refractivity: 54.8825 cm^3
• Polarizability: 20.764297 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.139

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%