3-(pyrimidin-2-yl)benzaldehyde

• ChemBase ID: 90788
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: n1cccnc1c1cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)c1ncccn1
• InChI: InChI=1S/C11H8N2O/c14-8-9-3-1-4-10(7-9)11-12-5-2-6-13-11/h1-8H
• InChIKey: ZBAZYPXXIVHUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-2-yl)benzaldehyde
• IUPAC Traditional name: 3-(pyrimidin-2-yl)benzaldehyde
• Synonyms: 3-pyrimidin-2-ylbenzaldehyde; 3-(Pyrimidin-2-yl)benzaldehyde 95%; 3-(PyriMidin-2-yl)benzaldehyde

Database IDs

• CAS Number: 263349-22-0
• MDL Number: MFCD08056283
• PubChem SID: 162077519
• PubChem CID: 22630818

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1057575
• LogD (pH = 7.4): 2.1058266
• Log P: 2.1058276
• Molar Refractivity: 64.7174 cm^3
• Polarizability: 20.714891 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Store under Argon

Product Information

• Purity: 97%