2-(pyridin-3-yl)benzaldehyde

• ChemBase ID: 66440
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: C(=O)c1c(cccc1)c1cnccc1
• Canonical SMILES: O=Cc1ccccc1c1cccnc1
• InChI: InChI=1S/C12H9NO/c14-9-11-4-1-2-6-12(11)10-5-3-7-13-8-10/h1-9H
• InChIKey: DTUANRRVVJRTJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)benzaldehyde
• IUPAC Traditional name: 2-(pyridin-3-yl)benzaldehyde
• Synonyms: 2-pyridin-3-ylbenzaldehyde; 2-Pyridin-3-yl-benzaldehyde; 2-(Pyridin-3-yl)benzaldehyde 97%

Database IDs

• CAS Number: 176690-44-1
• MDL Number: MFCD02684097
• PubChem SID: 162032178
• PubChem CID: 3857593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.06475
• LogD (pH = 7.4): 2.114617
• Log P: 2.1153011
• Molar Refractivity: 55.6213 cm^3
• Polarizability: 22.344315 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 97%