(3-methoxy-4-nitrophenyl)methanol

• ChemBase ID: 150102
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: COc1cc(ccc1[N+](=O)[O-])CO
• Canonical SMILES: COc1cc(CO)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO4/c1-13-8-4-6(5-10)2-3-7(8)9(11)12/h2-4,10H,5H2,1H3
• InChIKey: AADYWCBPJZAJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxy-4-nitrophenyl)methanol
• IUPAC Traditional name: (3-methoxy-4-nitrophenyl)methanol
• Synonyms: (3-Methoxy-4-nitrophenyl)methanol; 3-Methoxy-4-nitrobenzyl alcohol; 3-甲氧基-4-硝基苯甲醇

Database IDs

• CAS Number: 80866-88-2
• EC Number: 279-593-5
• MDL Number: MFCD00007098
• PubChem SID: 24851617; 162244264
• PubChem CID: 602961

CALCULATED PROPERTIES

• Acid pKa: 14.65657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98820895
• LogD (pH = 7.4): 0.98820895
• Log P: 0.98820895
• Molar Refractivity: 45.6576 cm^3
• Polarizability: 17.246729 Å^3
• Polar Surface Area: 72.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-97 °C(lit.)

Safety Information

• 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+%; 99%
• Linear Formula: CH3OC6H3(NO2)CH2OH

DETAILS

Sigma Aldrich - 193836

Packaging
1, 10 g in glass bottle