(4-methyl-3-nitrophenyl)methanol

• ChemBase ID: 89296
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: OCc1cc(c(cc1)C)[N+](=O)[O-]
• Canonical SMILES: OCc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C8H9NO3/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-4,10H,5H2,1H3
• InChIKey: URCWIFSXDARYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-3-nitrophenyl)methanol
• IUPAC Traditional name: (4-methyl-3-nitrophenyl)methanol
• Synonyms: 4-Methyl-3-nitrobenzyl alcohol; 4-Methyl-3-nitrobenzyl alcohol; 4-甲基-3-硝基苯甲醇

Database IDs

• CAS Number: 40870-59-5
• EC Number: 255-120-8
• MDL Number: MFCD00007177
• PubChem SID: 24851262; 162076177
• PubChem CID: 123497

CALCULATED PROPERTIES

• Acid pKa: 14.714923
• 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: 16.445532 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-41 °C(lit.); 39-41°C
• Flash Point: 113 °C; 235 °F

Safety Information

• German water hazard class: 3

Product Information

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

DETAILS

Sigma Aldrich - 187267

Packaging
10 g in glass bottle