6-(hydroxymethyl)pyridine-2-carbaldehyde

• ChemBase ID: 90301
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: n1c(cccc1CO)C=O
• Canonical SMILES: OCc1cccc(n1)C=O
• InChI: InChI=1S/C7H7NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-4,10H,5H2
• InChIKey: USGRADVWEOYHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hydroxymethyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-(hydroxymethyl)pyridine-2-carbaldehyde
• Synonyms: 6-Methoxypicolinaldehyde; 2-Formyl-6-methoxypyridine; 6-Methoxypyridine-2-carboxaldehyde; 2-Formyl-6-(hydroxymethyl)pyridine; (6-Formylpyridin-2-yl)methanol; 6-(Hydroxymethyl)pyridine-2-carboxaldehyde; 6-甲氧基吡啶-2-甲醛

Database IDs

• CAS Number: 54221-96-4; 39621-11-9
• MDL Number: MFCD10700214; MFCD05664030
• PubChem SID: 162077122
• PubChem CID: 12186384

CALCULATED PROPERTIES

• Acid pKa: 14.146096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45500264
• LogD (pH = 7.4): 0.45671895
• Log P: 0.45674098
• Molar Refractivity: 36.3936 cm^3
• Polarizability: 13.803405 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5310

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%