(2-methyl-3-nitrophenyl)methanol

• ChemBase ID: 87220
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: [N+](=O)(c1c(c(ccc1)CO)C)[O-]
• Canonical SMILES: OCc1cccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO3/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-4,10H,5H2,1H3
• InChIKey: QJANIQCEDPJNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-3-nitrophenyl)methanol
• IUPAC Traditional name: (2-methyl-3-nitrophenyl)methanol
• Synonyms: 2-Methyl-3-nitrobenzyl alcohol 98%; 2-Methyl-3-nitrobenzyl alcohol; 2-甲基-3-硝基苯甲醇

Database IDs

• CAS Number: 23876-13-3
• EC Number: 245-923-1
• MDL Number: MFCD00007166
• PubChem SID: 162074336; 24851265
• PubChem CID: 90289

CALCULATED PROPERTIES

• Acid pKa: 14.690733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6593016
• LogD (pH = 7.4): 1.6593016
• Log P: 1.6593016
• Molar Refractivity: 45.2398 cm^3
• Polarizability: 16.44585 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-73 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: CH3C6H3(NO2)CH2OH

DETAILS

Sigma Aldrich - 187291

Packaging
10 g in poly bottle