2-methoxy-5-nitrophenol

• ChemBase ID: 70776
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: c1(c(ccc(c1)[N+](=O)[O-])OC)O
• Canonical SMILES: COc1ccc(cc1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3
• InChIKey: KXKCTSZYNCDFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-nitrophenol
• IUPAC Traditional name: 2-methoxy-5-nitrophenol
• Synonyms: 2-Methoxy-5-nitrophenol; 5-Nitroguaiacol; 2-Methoxy-5-nitrophenol; 3-Hydroxy-4-methoxynitrobenzene; 2-Methoxy-5-nitrophenol 98%; 5-硝基愈创木酚; 2-甲氧基-5-硝基苯酚

Database IDs

• CAS Number: 636-93-1
• EC Number: 211-269-0
• MDL Number: MFCD00015561
• Beilstein Number: 2047074
• PubChem SID: 24859781; 162036486; 24883823
• PubChem CID: 69471

CALCULATED PROPERTIES

• Acid pKa: 8.381185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4514277
• LogD (pH = 7.4): 1.4092382
• Log P: 1.4519935
• Molar Refractivity: 40.8226 cm^3
• Polarizability: 15.41797 Å^3
• Polar Surface Area: 72.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-106°C; 103-107 °C; 103-107 °C(lit.); 105.5°C
• Boiling Point: 110-112 °C/1 mmHg(lit.); 110-112°C/1mm; 110-112°C/1mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: CH3OC6H3(NO2)OH

DETAILS

Sigma Aldrich - 329274

Packaging
5, 25 g in glass bottle