5-methoxy-2-nitrophenol

• ChemBase ID: 58460
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: c1cc(cc(c1[N+](=O)[O-])O)OC
• Canonical SMILES: COc1ccc(c(c1)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3
• InChIKey: NRTULWPODYLFOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-nitrophenol
• IUPAC Traditional name: 5-methoxy-2-nitrophenol
• Synonyms: 5-Methoxy-2-nitrophenol; 5-Methoxy-2-nitrophenol; 2-Hydroxy-4-methoxynitrobenzene; 3-Hydroxy-4-nitrotoluene; 5-甲氧基-2-硝基苯酚

Database IDs

• CAS Number: 704-14-3
• MDL Number: MFCD00100932
• PubChem SID: 24866058; 162063223
• PubChem CID: 219635

CALCULATED PROPERTIES

• Acid pKa: 6.545248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4148991
• LogD (pH = 7.4): 0.5692105
• Log P: 1.4519935
• Molar Refractivity: 40.8226 cm^3
• Polarizability: 15.419154 Å^3
• Polar Surface Area: 72.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94 °C(lit.); 92-94°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: CH3OC6H3(NO2)OH

DETAILS

Sigma Aldrich - 416096

Packaging
250 mg in glass bottle