2-[(2-amino-4-nitrophenyl)amino]ethan-1-ol

• ChemBase ID: 138697
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: c1cc(c(cc1[N+](=O)[O-])N)NCCO
• Canonical SMILES: OCCNc1ccc(cc1N)[N+](=O)[O-]
• InChI: InChI=1S/C8H11N3O3/c9-7-5-6(11(13)14)1-2-8(7)10-3-4-12/h1-2,5,10,12H,3-4,9H2
• InChIKey: OWMQBFHMJVSJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-4-nitrophenyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-amino-4-nitrophenyl)amino]ethanol
• Synonyms: 2-(2-Amino-4-nitroanilino)ethanol; 2-((2-Amino-4-nitrophenyl)amino)ethanol; 2-[(2-amino-4-nitrophenyl)amino]ethan-1-ol; N-(2-氨基-4-硝基苯基)乙醇胺

Database IDs

• CAS Number: 56932-44-6
• EC Number: 260-450-0
• MDL Number: MFCD00156329
• PubChem SID: 162232948; 24866250
• PubChem CID: 3648504

CALCULATED PROPERTIES

• Acid pKa: 15.3124275
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.13307191
• LogD (pH = 7.4): -0.13302049
• Log P: -0.13301983
• Molar Refractivity: 53.565 cm^3
• Polarizability: 18.850676 Å^3
• Polar Surface Area: 101.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C; 133-135 °C(lit.)
• Hydrophobicity(logP): 0.221

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 99%; null%
• Linear Formula: H2NC6H3(NO2)NHCH2CH2OH