[2-(methylamino)-5-nitrophenyl]methanol

• ChemBase ID: 50752
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: [N+](=O)(c1cc(c(cc1)NC)CO)[O-]
• Canonical SMILES: OCc1cc(ccc1NC)[N+](=O)[O-]
• InChI: InChI=1S/C8H10N2O3/c1-9-8-3-2-7(10(12)13)4-6(8)5-11/h2-4,9,11H,5H2,1H3
• InChIKey: YGERWDZJRVNQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methylamino)-5-nitrophenyl]methanol
• IUPAC Traditional name: [2-(methylamino)-5-nitrophenyl]methanol
• Synonyms: [2-(Methylamino)-5-nitrophenyl]methanol

Database IDs

• MDL Number: MFCD14581654
• PubChem SID: 162055515
• PubChem CID: 45588430

CALCULATED PROPERTIES

• Acid pKa: 14.599439
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6186579
• LogD (pH = 7.4): 0.6186583
• Log P: 0.61865836
• Molar Refractivity: 50.3924 cm^3
• Polarizability: 17.678997 Å^3
• Polar Surface Area: 78.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%