(3-methyl-4-nitrophenyl)methanol

• ChemBase ID: 150681
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: Cc1cc(ccc1[N+](=O)[O-])CO
• Canonical SMILES: OCc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO3/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,10H,5H2,1H3
• InChIKey: KOVQGYQQVNCUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80866-75-7
• EC Number: 279-578-3
• MDL Number: MFCD00007171
• Beilstein Number: 2363298
• PubChem SID: 24851281; 162244842
• PubChem CID: 591360

CALCULATED PROPERTIES

• Acid pKa: 14.828204
• 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: 16.445513 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-58 °C(lit.); 63 - 65°C
• Hydrophobicity(logP): 1.266

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3C6H3(NO2)CH2OH

DETAILS

Sigma Aldrich - 187631

Packaging
1, 10 g in glass bottle