1-(2-chlorobenzoyl)-3-methylpiperidine

• ChemBase ID: 299259
• Molecular Formular: C13H16ClNO
• Molecular Mass: 237.72524
• Monoisotopic Mass: 237.09204182
• SMILES: CC1CCCN(C1)C(=O)c1ccccc1Cl
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C13H16ClNO/c1-10-5-4-8-15(9-10)13(16)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3
• InChIKey: WLIZSQDLONVBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorobenzoyl)-3-methylpiperidine
• IUPAC Traditional name: 1-(2-chlorobenzoyl)-3-methylpiperidine
• Synonyms: 1-(2-Chlorobenzoyl)-3-methylpiperidine

Database IDs

• CAS Number: 331845-98-8
• MDL Number: MFCD01212178
• PubChem SID: 180684790
• PubChem CID: 3113363

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0906217
• LogD (pH = 7.4): 3.090622
• Log P: 3.090622
• Molar Refractivity: 66.3482 cm^3
• Polarizability: 25.362396 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%