1-(4-nitrophenyl)pyrrolidine

• ChemBase ID: 39613
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: C1CCN(C1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C10H12N2O2/c13-12(14)10-5-3-9(4-6-10)11-7-1-2-8-11/h3-6H,1-2,7-8H2
• InChIKey: IXQSJUBRGIJRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)pyrrolidine
• IUPAC Traditional name: 1-(4-nitrophenyl)pyrrolidine
• Synonyms: 1-(4-Nitrophenyl)pyrrolidine; 4-(Pyrrolidin-1-yl)nitrobenzene

Database IDs

• CAS Number: 10220-22-1
• MDL Number: MFCD00020819
• PubChem SID: 161002920
• PubChem CID: 352305

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4270675
• LogD (pH = 7.4): 2.4270713
• Log P: 2.4270713
• Molar Refractivity: 54.3481 cm^3
• Polarizability: 19.971886 Å^3
• Polar Surface Area: 46.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-166°C; 167 - 169 °C; 167-169°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%