3-(pyridin-4-yl)benzaldehyde

• ChemBase ID: 66445
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: C(=O)c1cc(ccc1)c1ccncc1
• Canonical SMILES: O=Cc1cccc(c1)c1ccncc1
• InChI: InChI=1S/C12H9NO/c14-9-10-2-1-3-12(8-10)11-4-6-13-7-5-11/h1-9H
• InChIKey: ANVUAAJNQXEBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)benzaldehyde
• IUPAC Traditional name: 3-(pyridin-4-yl)benzaldehyde
• Synonyms: 3-pyrid-4-ylbenzaldehyde; 3-(pyridin-4-yl)benzaldehyde; 3-Pyridin-4-yl-benzaldehyde; 4-(3-Formylphenyl)pyridine; 3-(Pyridin-4-yl)benzaldehyde 97%

Database IDs

• CAS Number: 208190-04-9
• MDL Number: MFCD02684105
• PubChem SID: 162032183
• PubChem CID: 2795563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0049887
• LogD (pH = 7.4): 2.1136692
• Log P: 2.1153011
• Molar Refractivity: 55.6213 cm^3
• Polarizability: 22.337908 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.0

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%