2-[(2-nitrophenyl)amino]ethan-1-ol

• ChemBase ID: 91140
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: [N+](=O)(c1c(cccc1)NCCO)[O-]
• Canonical SMILES: OCCNc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H10N2O3/c11-6-5-9-7-3-1-2-4-8(7)10(12)13/h1-4,9,11H,5-6H2
• InChIKey: LFOUYKNCQNVIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-nitrophenyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-nitrophenyl)amino]ethanol
• Synonyms: N-(2-Hydroxyethyl)-2-nitroaniline; 2-((2-Nitrophenyl)aMino)ethanol; 2-[(2-nitrophenyl)amino]ethanol

Database IDs

• CAS Number: 4926-55-0
• MDL Number: MFCD00239475
• PubChem SID: 162077844
• PubChem CID: 78637

CALCULATED PROPERTIES

• Acid pKa: 11.962265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3459061
• LogD (pH = 7.4): 1.3459059
• Log P: 1.3459061
• Molar Refractivity: 48.8646 cm^3
• Polarizability: 17.687397 Å^3
• Polar Surface Area: 75.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.418

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%