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

• ChemBase ID: 44159
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: c1cc(cc(c1[N+](=O)[O-])N1CCCCC1)Cl
• Canonical SMILES: Clc1ccc(c(c1)N1CCCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H13ClN2O2/c12-9-4-5-10(14(15)16)11(8-9)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2
• InChIKey: MTVDYRBCOYNKQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53013-43-7
• MDL Number: MFCD00447999
• PubChem SID: 162048922
• PubChem CID: 3096079

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4756818
• LogD (pH = 7.4): 3.4756846
• Log P: 3.4756846
• Molar Refractivity: 64.7581 cm^3
• Polarizability: 23.725325 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 70 °C; 69-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%