4-(pyridin-2-yl)benzaldehyde

• ChemBase ID: 66437
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: C(=O)c1ccc(cc1)c1ccccn1
• Canonical SMILES: O=Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C12H9NO/c14-9-10-4-6-11(7-5-10)12-3-1-2-8-13-12/h1-9H
• InChIKey: NMLYGLCBSFKJFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)benzaldehyde
• IUPAC Traditional name: 4-(pyridin-2-yl)benzaldehyde
• Synonyms: 2-(p-Formylphenyl)pyridine; 4-(2-Pyridyl)benzaldehyde; 4-(2-Pyridinyl)benzaldehyde; 4-Pyridin-2-yl-benzaldehyde; 4-(Pyridin-2-yl)benzaldehyde; 4-(2-Pyridyl)benzaldehyde; 4-(2-吡啶基)苯甲醛

Database IDs

• CAS Number: 127406-56-8
• MDL Number: MFCD01863537
• PubChem SID: 24880638; 24872478; 162032175
• PubChem CID: 1515240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.474831
• LogD (pH = 7.4): 2.5008092
• Log P: 2.5011513
• Molar Refractivity: 55.2493 cm^3
• Polarizability: 22.343004 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Waxy Solid
• Melting Point: 50-52 °C(lit.); 51-53°C; 55°C
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C12H9NO

DETAILS

Sigma Aldrich - 572411

Packaging
5 g in glass bottle

Sigma Aldrich - 489387

Packaging
5 g in glass bottle

Toronto Research Chemicals - P992125

Reactive metabolite of atazanavir.

REFERENCES

• F. Li et al., Drug Metabolism and Disposition 39, 294 (2011)