(6-methylpyridin-3-yl)methanol

• ChemBase ID: 44772
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: n1cc(ccc1C)CO
• Canonical SMILES: OCc1ccc(nc1)C
• InChI: InChI=1S/C7H9NO/c1-6-2-3-7(5-9)4-8-6/h2-4,9H,5H2,1H3
• InChIKey: DJCJOWDAAZEMCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methylpyridin-3-yl)methanol
• IUPAC Traditional name: (6-methylpyridin-3-yl)methanol
• Synonyms: (6-Methyl-3-pyridinyl)methanol; (6-Methylpyridin-3-yl)methanol; 5-(Hydroxymethyl)-2-picoline; 5-(Hydroxymethyl)-2-methylpyridine; (6-methylpyridin-3-yl)methanol; (6-Methyl-3-pyridinyl)methanol; 6-Methylpyridine-3-methanol; 5-Hydroxymethyl-2-methylpyridine; (6-甲基-3-吡啶基)甲醇; 6-甲基-3-甲醇吡啶; 6-甲基-3-羟甲基吡啶

Database IDs

• CAS Number: 34107-46-5
• MDL Number: MFCD08692003
• PubChem SID: 162049535
• PubChem CID: 11228788

CALCULATED PROPERTIES

• Acid pKa: 14.752625
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12891452
• LogD (pH = 7.4): 0.11527199
• Log P: 0.11959379
• Molar Refractivity: 35.3085 cm^3
• Polarizability: 13.6466465 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-47 °C; LMS °C
• Flash Point: >110 °C; >230 °F
• Refractive Index: n20/D 1.540
• Hydrophobicity(logP): 0.556

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: >95%; 95%; 97%
• Empirical Formula (Hill Notation): C7H9NO

DETAILS

Sigma Aldrich - 716367

Packaging
1 g in glass bottle