(5-methyl-2-nitrophenyl)methanol

• ChemBase ID: 58695
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(ccc(cc1CO)C)[N+](=O)[O-]
• Canonical SMILES: OCc1cc(C)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO3/c1-6-2-3-8(9(11)12)7(4-6)5-10/h2-4,10H,5H2,1H3
• InChIKey: IKEYTRGLCHZQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-2-nitrophenyl)methanol
• IUPAC Traditional name: (5-methyl-2-nitrophenyl)methanol
• Synonyms: 5-Methyl-2-nitrobenzyl alcohol; (5-Methyl-2-nitrophenyl)methanol; 5-甲基-2-硝基苯甲醇

Database IDs

• CAS Number: 66424-92-8
• EC Number: 266-360-8
• MDL Number: MFCD00007370
• PubChem SID: 24851274; 162063458
• PubChem CID: 568847

CALCULATED PROPERTIES

• Acid pKa: 14.416523
• 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: 16.444202 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-67 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 98%
• Linear Formula: CH3C6H3(NO2)CH2OH

DETAILS

Sigma Aldrich - 187410

Packaging
10 g in glass bottle