[6-(hydroxymethyl)pyridin-2-yl]methanol

• ChemBase ID: 91026
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: n1c(cccc1CO)CO
• Canonical SMILES: OCc1cccc(n1)CO
• InChI: InChI=1S/C7H9NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-3,9-10H,4-5H2
• InChIKey: WWFMINHWJYHXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(hydroxymethyl)pyridin-2-yl]methanol
• IUPAC Traditional name: [6-(hydroxymethyl)pyridin-2-yl]methanol
• Synonyms: (Pyridine-2,6-diyl)dimethanol; 2,6-Bis(hydroxymethyl)pyridine; 2,6-Bis(hydroxymethyl)pyridine; 2,6-Pyridinedimethanol; 2,6-Pyridinedimethanol; 2,6-二羟甲基吡啶; 2,6-吡啶二甲醇

Database IDs

• CAS Number: 1195-59-1
• EC Number: 214-803-0
• MDL Number: MFCD00006351
• Beilstein Number: 116016
• PubChem SID: 24849432; 162077730
• PubChem CID: 70957

CALCULATED PROPERTIES

• Acid pKa: 13.898309
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.64098763
• LogD (pH = 7.4): -0.616504
• Log P: -0.6161824
• Molar Refractivity: 36.4885 cm^3
• Polarizability: 14.35383 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114°C; 110-115°C; 112-114 °C(lit.)
• Boiling Point: 185°C/15mm; 185°C/15mm

Safety Information

• Storage Warning: Irritant/Corrosive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-37/39; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H318-H315-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H9NO2

DETAILS

Sigma Aldrich - 154369

Application
Ligand used in the synthesis of a variety of metal complexes1 and catalysts.2
Packaging
25, 100 g in poly bottle
5 g in glass bottle