1-(5-chloro-2-nitrophenyl)pyrrolidine

• ChemBase ID: 44158
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: c1cc(cc(c1[N+](=O)[O-])N1CCCC1)Cl
• Canonical SMILES: Clc1ccc(c(c1)N1CCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C10H11ClN2O2/c11-8-3-4-9(13(14)15)10(7-8)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2
• InChIKey: NPIPVCGYGYIXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-nitrophenyl)pyrrolidine
• IUPAC Traditional name: 1-(5-chloro-2-nitrophenyl)pyrrolidine
• Synonyms: 1-(5-Chloro-2-nitrophenyl)pyrrolidine

Database IDs

• CAS Number: 133387-30-1
• MDL Number: MFCD00448348
• PubChem SID: 162048921
• PubChem CID: 3096078

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.031115
• LogD (pH = 7.4): 3.031116
• Log P: 3.031116
• Molar Refractivity: 60.1571 cm^3
• Polarizability: 21.896809 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 84 °C; 83-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%