2-methoxy-4-nitrophenol

• ChemBase ID: 88398
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: Oc1c(cc(cc1)[N+](=O)[O-])OC
• Canonical SMILES: COc1cc(ccc1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3
• InChIKey: IZLVFLOBTPURLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-nitrophenol
• IUPAC Traditional name: 2-methoxy-4-nitrophenol
• Synonyms: 2-Hydroxy-5-nitroanisole; 4-Nitroguaiacol; 2-Methoxy-4-nitrophenol; 2-Methoxy-4-nitrophenol; 4-Nitroguaiacol; 3-Methoxy-4-hydroxynitrobenzene; 3-Nitro-6-hydroxyanisole; 4-Hydroxy-3-methoxynitrobenzene; 4-Nitro-2-methoxyphenol; NSC 26149; 4-Nitroguaiacol

Database IDs

• CAS Number: 3251-56-7
• EC Number: 221-839-0
• MDL Number: MFCD00012143
• PubChem SID: 162075356; 24859622
• PubChem CID: 76738

CALCULATED PROPERTIES

• Acid pKa: 7.5788693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4484162
• LogD (pH = 7.4): 1.2335964
• Log P: 1.4519935
• Molar Refractivity: 40.8226 cm^3
• Polarizability: 15.41796 Å^3
• Polar Surface Area: 72.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid
• Melting Point: 102 - 104°C; 102-104 °C(lit.); 96-98°C; 99-104°C
• Hydrophobicity(logP): 1.676

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• RTECS: SL7800000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: O2NC6H3(OCH3)OH

DETAILS

Sigma Aldrich - 326828

Packaging
5 g in glass bottle

REFERENCES

• Conn, H., et al.: J. Bacteriol.,54, 291(1947)
• Schleifer, K., et al.: Bacteriol. Rev., 36, 407 (1947)
• Collins, M., et al.: J. Gen. Microbiol., 100, 221(1947)
• Schleifer, K., et al.: Methods Microbiol., 18, 123 (1947)