4-methoxy-2-nitrophenol

• ChemBase ID: 148617
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: COc1ccc(c(c1)[N+](=O)[O-])O
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
• InChIKey: YBUGOACXDPDUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1568-70-3
• MDL Number: MFCD00024247
• PubChem SID: 162242792; 24864182
• PubChem CID: 15285

CALCULATED PROPERTIES

• Acid pKa: 7.0624847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4403598
• LogD (pH = 7.4): 0.958063
• Log P: 1.4519935
• Molar Refractivity: 40.8226 cm^3
• Polarizability: 15.418979 Å^3
• Polar Surface Area: 72.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80°C; 78-80 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 387711

Packaging
25 g in glass bottle