4-(pyrazin-2-yl)benzaldehyde

• ChemBase ID: 41997
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: n1c(c2ccc(C=O)cc2)cncc1
• Canonical SMILES: O=Cc1ccc(cc1)c1nccnc1
• InChI: InChI=1S/C11H8N2O/c14-8-9-1-3-10(4-2-9)11-7-12-5-6-13-11/h1-8H
• InChIKey: QEJFDPPZUXABRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrazin-2-yl)benzaldehyde
• IUPAC Traditional name: 4-(pyrazin-2-yl)benzaldehyde
• Synonyms: 4-(2-Pyrazinyl)benzenecarbaldehyde; 4-(Pyrazin-2-yl)benzenecarboxaldehyde; 4-(Pyrazin-2-yl)benzaldehyde

Database IDs

• CAS Number: 127406-08-0
• MDL Number: MFCD02684109
• PubChem SID: 162046760
• PubChem CID: 3853519

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.283474
• LogD (pH = 7.4): 1.283479
• Log P: 1.283479
• Molar Refractivity: 53.0924 cm^3
• Polarizability: 21.4081 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 87 °C; 84-87°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%