(2-methylpyridin-3-yl)methanol

• ChemBase ID: 102037
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: c1cnc(c(c1)CO)C
• Canonical SMILES: OCc1cccnc1C
• InChI: InChI=1S/C7H9NO/c1-6-7(5-9)3-2-4-8-6/h2-4,9H,5H2,1H3
• InChIKey: PRMLMDSFLIHHSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylpyridin-3-yl)methanol
• IUPAC Traditional name: (2-methylpyridin-3-yl)methanol
• Synonyms: (2-Methyl-pyridin-3-yl)-methanol; 2-Methyl-3-hydroxymethyl pyridine; (2-methylpyridin-3-yl)methanol; 2-Methyl-3-hydroxymethyl pyridine; 2-甲基-3-甲醇吡啶; 3-羟甲基-2-甲基吡啶

Database IDs

• CAS Number: 56826-61-0
• MDL Number: MFCD00030820
• PubChem SID: 24878073; 162088278
• PubChem CID: 302564

CALCULATED PROPERTIES

• Acid pKa: 14.728017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16806182
• LogD (pH = 7.4): 0.11430931
• Log P: 0.11959379
• Molar Refractivity: 35.3085 cm^3
• Polarizability: 13.646903 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 262 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.106 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.545(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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 535109

Packaging
1, 5 g in glass bottle