(3,5-dimethyl-4-nitropyridin-2-yl)methanol

• ChemBase ID: 151972
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: Cc1cnc(c(c1[N+](=O)[O-])C)CO
• Canonical SMILES: OCc1ncc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C8H10N2O3/c1-5-3-9-7(4-11)6(2)8(5)10(12)13/h3,11H,4H2,1-2H3
• InChIKey: KBCDOXSSYLFMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethyl-4-nitropyridin-2-yl)methanol
• IUPAC Traditional name: (3,5-dimethyl-4-nitropyridin-2-yl)methanol
• Synonyms: (3,5-Dimethyl-4-nitro-2-pyridyl)-1-methanol; 3,5-DIMETHYL-2-HYDROXYMETHYL-4-NITROPYRIDINE; 3,5-Dimethyl-2-hydroxymethyl-4-nitropyridine; 3,5-Dimethyl-4-nitropyridine-2-methanol; 3,5-二甲基-4-硝基吡啶-2-甲醇; 3,5-二甲基-4- 硝基吡啶-2-甲醇

Database IDs

• CAS Number: 149082-03-1
• EC Number: 000-000-0
• MDL Number: MFCD03426035
• PubChem SID: 24879990; 162246118
• PubChem CID: 4049415

CALCULATED PROPERTIES

• Acid pKa: 13.981937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.036424
• LogD (pH = 7.4): 1.0365211
• Log P: 1.0365225
• Molar Refractivity: 46.5977 cm^3
• Polarizability: 17.358965 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-68°C; 66-70 °C(lit.)

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 36/37/38
• Safety Statements: 26-36; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H10N2O3

DETAILS

Sigma Aldrich - 561940

Packaging
5 g in glass bottle