5-(dimethylamino)-2-nitrophenol

• ChemBase ID: 286378
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: [N+](=O)(c1c(cc(N(C)C)cc1)O)[O-]
• Canonical SMILES: CN(c1ccc(c(c1)O)[N+](=O)[O-])C
• InChI: InChI=1S/C8H10N2O3/c1-9(2)6-3-4-7(10(12)13)8(11)5-6/h3-5,11H,1-2H3
• InChIKey: NDGHFOLJNKSCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-2-nitrophenol
• IUPAC Traditional name: 5-(dimethylamino)-2-nitrophenol
• Synonyms: 5-(dimethylamino)-2-nitrophenol

Database IDs

• MDL Number: MFCD00047680
• PubChem SID: 180671909
• PubChem CID: 14091685

CALCULATED PROPERTIES

• Acid pKa: 6.6017275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6849484
• LogD (pH = 7.4): 0.8792873
• Log P: 1.7177086
• Molar Refractivity: 49.7922 cm^3
• Polarizability: 17.67245 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.129

Product Information

• Purity: 95%