2-(pyrimidin-5-yl)benzaldehyde

• ChemBase ID: 66442
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: C(=O)c1c(cccc1)c1cncnc1
• Canonical SMILES: O=Cc1ccccc1c1cncnc1
• InChI: InChI=1S/C11H8N2O/c14-7-9-3-1-2-4-11(9)10-5-12-8-13-6-10/h1-8H
• InChIKey: JPSJBEALHNYNBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-5-yl)benzaldehyde
• IUPAC Traditional name: 2-(pyrimidin-5-yl)benzaldehyde
• Synonyms: 2-Pyrimidin-5-yl-benzaldehyde; 2-(Pyrimidin-5-yl)benzaldehyde

Database IDs

• CAS Number: 640769-71-7
• MDL Number: MFCD02684096
• PubChem SID: 162032180
• PubChem CID: 3807860

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.409443
• LogD (pH = 7.4): 1.4094629
• Log P: 1.4094632
• Molar Refractivity: 54.4425 cm^3
• Polarizability: 21.413877 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%