4-methyl-5-nitrobenzene-1,2-diol

• ChemBase ID: 174041
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: c1c(c(cc(c1O)O)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cc(O)c(cc1C)O
• InChI: InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3
• InChIKey: WLLRAKCRHPMKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-nitrobenzene-1,2-diol
• IUPAC Traditional name: 4-methyl-5-nitrobenzene-1,2-diol
• Synonyms: 5-Nitro-4-homopyrocatechol; 4-Methyl-5-nitro-1,2-benzenediol; MNC; 4-Methyl-5-nitrocatechol

Database IDs

• CAS Number: 68906-21-8
• PubChem SID: 164229951
• PubChem CID: 4660280

CALCULATED PROPERTIES

• Acid pKa: 7.299175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8127338
• LogD (pH = 7.4): 1.4694939
• Log P: 1.8195207
• Molar Refractivity: 42.3857 cm^3
• Polarizability: 15.282504 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Yellow to Orange Solid
• Melting Point: >167°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M323730

MNC is on the metabolic pathway for 2,4-Dinitotoluene degradation.

REFERENCES

• Spangoord, R.J., et al.: App. and Environ. Microbiology, 57, 11, 3200 (1991)