4-[(6-chloropyridin-3-yl)methyl]benzaldehyde

• ChemBase ID: 66035
• Molecular Formular: C13H10ClNO
• Molecular Mass: 231.6776
• Monoisotopic Mass: 231.04509163
• SMILES: n1c(Cl)ccc(c1)Cc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C13H10ClNO/c14-13-6-5-12(8-15-13)7-10-1-3-11(9-16)4-2-10/h1-6,8-9H,7H2
• InChIKey: XNANGQYLMXGBOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloropyridin-3-yl)methyl]benzaldehyde
• IUPAC Traditional name: 4-[(6-chloropyridin-3-yl)methyl]benzaldehyde
• Synonyms: 4-[(6-Chloropyridin-3-yl)methyl]benzaldehyde

Database IDs

• MDL Number: MFCD22126117
• PubChem SID: 162031774
• PubChem CID: 66545125

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3840613
• LogD (pH = 7.4): 3.3840911
• Log P: 3.3840916
• Molar Refractivity: 66.0884 cm^3
• Polarizability: 24.60264 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92 °C; 90-92°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%