2-[(dimethylamino)methyl]-4-nitrophenol

• ChemBase ID: 59350
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1cc(cc(c1O)CN(C)C)[N+](=O)[O-]
• Canonical SMILES: CN(Cc1cc(ccc1O)[N+](=O)[O-])C
• InChI: InChI=1S/C9H12N2O3/c1-10(2)6-7-5-8(11(13)14)3-4-9(7)12/h3-5,12H,6H2,1-2H3
• InChIKey: GPUZZKFPWZXUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-4-nitrophenol
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-4-nitrophenol
• Synonyms: 2-[(Dimethylamino)methyl]-4-nitrophenol

Database IDs

• MDL Number: MFCD00297089
• PubChem SID: 162064113
• PubChem CID: 12465306

CALCULATED PROPERTIES

• Acid pKa: 5.8587933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25272578
• LogD (pH = 7.4): 0.23245476
• Log P: 0.22259237
• Molar Refractivity: 53.9063 cm^3
• Polarizability: 19.863665 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false