4-(pyrimidin-2-yl)benzaldehyde

• ChemBase ID: 90785
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: n1c(nccc1)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1ncccn1
• InChI: InChI=1S/C11H8N2O/c14-8-9-2-4-10(5-3-9)11-12-6-1-7-13-11/h1-8H
• InChIKey: JUYLMPWKVWDXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrimidin-2-yl)benzaldehyde
• IUPAC Traditional name: 4-(pyrimidin-2-yl)benzaldehyde
• Synonyms: 2-(4-Formylphenyl)pyrimidine; 4-(Pyrimidin-2-yl)benzaldehyde 95%; 4-pyrimidin-2-ylbenzaldehyde

Database IDs

• CAS Number: 77232-38-3
• MDL Number: MFCD08056282
• PubChem SID: 162077516
• PubChem CID: 12703722

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1057653
• LogD (pH = 7.4): 2.1058269
• Log P: 2.1058276
• Molar Refractivity: 64.7174 cm^3
• Polarizability: 20.715824 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-109°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95%