4-[6-(hydroxymethyl)pyridin-2-yl]benzaldehyde

• ChemBase ID: 136579
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1cc(nc(c1)c1ccc(cc1)C=O)CO
• Canonical SMILES: OCc1cccc(n1)c1ccc(cc1)C=O
• InChI: InChI=1S/C13H11NO2/c15-8-10-4-6-11(7-5-10)13-3-1-2-12(9-16)14-13/h1-8,16H,9H2
• InChIKey: RZHVETZHBRUIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(hydroxymethyl)pyridin-2-yl]benzaldehyde
• IUPAC Traditional name: 4-[6-(hydroxymethyl)pyridin-2-yl]benzaldehyde
• Synonyms: 2-(4-Formylphenyl)-6-(hydroxymethyl)pyridine; 2-(4-甲酰基苯基)-6-(羟基甲基)吡啶

Database IDs

• CAS Number: 618092-18-5
• MDL Number: MFCD05150365
• PubChem SID: 24883925; 24883587; 162230849
• PubChem CID: 3719149

CALCULATED PROPERTIES

• Acid pKa: 14.219234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8048229
• LogD (pH = 7.4): 1.8151402
• Log P: 1.8152735
• Molar Refractivity: 61.543 cm^3
• Polarizability: 24.752325 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-79 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%
• Grade: purum
• Empirical Formula (Hill Notation): C13H11NO2

DETAILS

Sigma Aldrich - 653055

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 648493

Packaging
1, 5 g in glass bottle