3-methylpyridin-4-ol

• ChemBase ID: 67112
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: c1c(c(ccn1)O)C
• Canonical SMILES: Cc1cnccc1O
• InChI: InChI=1S/C6H7NO/c1-5-4-7-3-2-6(5)8/h2-4H,1H3,(H,7,8)
• InChIKey: RZUBLMCZJPIOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyridin-4-ol
• IUPAC Traditional name: 3-methylpyridin-4-ol
• Synonyms: 3-Methylpyridin-4-ol; 4-Hydroxy-3-methylpyridine; 3-Methyl-4-hydroxypyridine; 4-Hydroxy-2-picoline; 3-Methyl-4-pyridinol; 4-Hydroxy-3-methylpyridine; 4-羟基-3-甲基吡啶

Database IDs

• CAS Number: 22280-02-0
• MDL Number: MFCD04114239
• PubChem SID: 162032848
• PubChem CID: 2762918

CALCULATED PROPERTIES

• Acid pKa: 10.968689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96035695
• LogD (pH = 7.4): 0.9652484
• Log P: 0.9654295
• Molar Refractivity: 30.9232 cm^3
• Polarizability: 11.795068 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168(dec.)°C; ca 168°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95+%; 97%