1-(2-nitrophenyl)-1H-pyrrole

• ChemBase ID: 80944
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: [N+](=O)(c1ccccc1n1cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1n1cccc1
• InChI: InChI=1S/C10H8N2O2/c13-12(14)10-6-2-1-5-9(10)11-7-3-4-8-11/h1-8H
• InChIKey: UQNRTIQURQZGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)-1H-pyrrole
• IUPAC Traditional name: 1-(2-nitrophenyl)pyrrole
• Synonyms: 1-(2-nitrophenyl)-1H-pyrrole; 2-(1-Pyrrolyl)nitrobenzene; 1-(2-Nitrophenyl)pyrrole; 1-(2-硝基苄基)吡咯

Database IDs

• CAS Number: 33265-60-0
• MDL Number: MFCD00047062
• PubChem SID: 162068063
• PubChem CID: 520611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8747487
• LogD (pH = 7.4): 2.8747487
• Log P: 2.8747487
• Molar Refractivity: 62.1309 cm^3
• Polarizability: 20.172997 Å^3
• Polar Surface Area: 48.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C
• Boiling Point: 130°C/0.4mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%