1-(4-nitrophenyl)piperidine

• ChemBase ID: 66494
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(CCCCC1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C11H14N2O2/c14-13(15)11-6-4-10(5-7-11)12-8-2-1-3-9-12/h4-7H,1-3,8-9H2
• InChIKey: SGPLAXFUDTWHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)piperidine
• IUPAC Traditional name: N-(P-nitrophenyl)piperidine
• Synonyms: 1-Nitro-4-(1-piperidinyl)benzene; 1-(4-Nitrophenyl)piperidine; 1-(4-Nitrophenyl)piperidine; 1-(4-硝基苯基)哌啶

Database IDs

• CAS Number: 6574-15-8
• EC Number: 229-492-7
• MDL Number: MFCD00023662
• PubChem SID: 162032232
• PubChem CID: 81049

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8716295
• LogD (pH = 7.4): 2.87164
• Log P: 2.87164
• Molar Refractivity: 58.9491 cm^3
• Polarizability: 21.808214 Å^3
• Polar Surface Area: 46.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-105°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%