4-[(2-hydroxyethyl)amino]-3-nitrophenol

• ChemBase ID: 76174
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: Oc1ccc(c(c1)[N+](=O)[O-])NCCO
• Canonical SMILES: OCCNc1ccc(cc1[N+](=O)[O-])O
• InChI: InChI=1S/C8H10N2O4/c11-4-3-9-7-2-1-6(12)5-8(7)10(13)14/h1-2,5,9,11-12H,3-4H2
• InChIKey: UXKLYBMQAHYULT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxyethyl)amino]-3-nitrophenol
• IUPAC Traditional name: 4-[(2-hydroxyethyl)amino]-3-nitrophenol
• Synonyms: 4-Hydroxy-N-(2-hydroxyethyl)-2-nitroaniline; 4-[(2-Hydroxyethyl)amino]-3-nitrophenol; 4-((2-Hydroxyethyl)amino)-3-nitrophenol

Database IDs

• CAS Number: 65235-31-6
• MDL Number: MFCD02684022
• PubChem SID: 162104361
• PubChem CID: 5488102

CALCULATED PROPERTIES

• Acid pKa: 8.849071
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0421396
• LogD (pH = 7.4): 1.0272582
• Log P: 1.0423408
• Molar Refractivity: 50.8455 cm^3
• Polarizability: 18.352932 Å^3
• Polar Surface Area: 95.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%