4-(4-nitrophenyl)piperidine

• ChemBase ID: 40883
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C1C(CCNC1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C1CCNCC1
• InChI: InChI=1S/C11H14N2O2/c14-13(15)11-3-1-9(2-4-11)10-5-7-12-8-6-10/h1-4,10,12H,5-8H2
• InChIKey: CDSJZBOLNDWPAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenyl)piperidine
• IUPAC Traditional name: 4-(4-nitrophenyl)piperidine
• Synonyms: 4-(4-Nitrophenyl)piperidine

Database IDs

• CAS Number: 26905-03-3
• MDL Number: MFCD06804549
• PubChem SID: 162045646
• PubChem CID: 15925817

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2007592
• LogD (pH = 7.4): -0.4991791
• Log P: 2.0182948
• Molar Refractivity: 57.7995 cm^3
• Polarizability: 22.112404 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 98%