(3,4-dinitrophenyl)methanol

• ChemBase ID: 58458
• Molecular Formular: C7H6N2O5
• Molecular Mass: 198.13294
• Monoisotopic Mass: 198.0276713
• SMILES: c1cc(c(cc1CO)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: OCc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O5/c10-4-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-3,10H,4H2
• InChIKey: GALBVKDHQBDIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dinitrophenyl)methanol
• IUPAC Traditional name: (3,4-dinitrophenyl)methanol
• Synonyms: (3,4-Dinitrophenyl)methanol

Database IDs

• CAS Number: 79544-31-3
• MDL Number: MFCD00007094
• PubChem SID: 162063221
• PubChem CID: 157302

CALCULATED PROPERTIES

• Acid pKa: 14.445191
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0858644
• LogD (pH = 7.4): 1.0858644
• Log P: 1.0858644
• Molar Refractivity: 47.5233 cm^3
• Polarizability: 16.74537 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false