3-nitro-4-(1H-pyrrol-1-yl)phenol

• ChemBase ID: 51524
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1([N+](=O)[O-])c(n2cccc2)ccc(c1)O
• Canonical SMILES: Oc1ccc(c(c1)[N+](=O)[O-])n1cccc1
• InChI: InChI=1S/C10H8N2O3/c13-8-3-4-9(10(7-8)12(14)15)11-5-1-2-6-11/h1-7,13H
• InChIKey: GGPUCGQKCDVAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(1H-pyrrol-1-yl)phenol
• IUPAC Traditional name: 3-nitro-4-(pyrrol-1-yl)phenol
• Synonyms: 3-Nitro-4-(1H-pyrrol-1-yl)benzenol

Database IDs

• CAS Number: 251649-40-8
• MDL Number: MFCD16622793
• PubChem SID: 162056287
• PubChem CID: 10703351

CALCULATED PROPERTIES

• Acid pKa: 9.503594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.230957
• LogD (pH = 7.4): 2.227601
• Log P: 2.231
• Molar Refractivity: 65.116 cm^3
• Polarizability: 20.78947 Å^3
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 °C; 156°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%