1-(2-nitrophenyl)piperidine

• ChemBase ID: 74220
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(c2ccccc2[N+](=O)[O-])CCCCC1
• Canonical SMILES: [O-][N+](=O)c1ccccc1N1CCCCC1
• InChI: InChI=1S/C11H14N2O2/c14-13(15)11-7-3-2-6-10(11)12-8-4-1-5-9-12/h2-3,6-7H,1,4-5,8-9H2
• InChIKey: WDAUAKBDZSYXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)piperidine
• IUPAC Traditional name: 1-(2-nitrophenyl)piperidine
• Synonyms: 1-(1-Piperidinyl)-2-nitrobenzene; 1-(2-Nitrophenyl)piperidine; 1-(2-Nitrophenyl)piperidine; 1-(2-硝基苯基)哌啶

Database IDs

• CAS Number: 15822-77-2
• MDL Number: MFCD00023653
• PubChem SID: 162039139
• PubChem CID: 225457

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8715818
• LogD (pH = 7.4): 2.8716393
• Log P: 2.87164
• Molar Refractivity: 58.9491 cm^3
• Polarizability: 21.811113 Å^3
• Polar Surface Area: 46.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78°C; 77-79°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%