1-(4-chlorobenzoyl)-3-methylpiperidine

• ChemBase ID: 299119
• Molecular Formular: C13H16ClNO
• Molecular Mass: 237.72524
• Monoisotopic Mass: 237.09204182
• SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H16ClNO/c1-10-3-2-8-15(9-10)13(16)11-4-6-12(14)7-5-11/h4-7,10H,2-3,8-9H2,1H3
• InChIKey: JLONTIZITXBHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzoyl)-3-methylpiperidine
• IUPAC Traditional name: 1-(4-chlorobenzoyl)-3-methylpiperidine
• Synonyms: 1-(4-Chlorobenzoyl)-3-methylpiperidine

Database IDs

• CAS Number: 19202-07-4
• MDL Number: MFCD00158565
• PubChem SID: 180684650
• PubChem CID: 274065

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: 25.348507 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501

Product Information

• Purity: 97%