4-(chloromethyl)-N-cyclopentylbenzamide

• ChemBase ID: 301219
• Molecular Formular: C13H16ClNO
• Molecular Mass: 237.72524
• Monoisotopic Mass: 237.09204182
• SMILES: ClCc1ccc(C(=O)NC2CCCC2)cc1
• Canonical SMILES: ClCc1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C13H16ClNO/c14-9-10-5-7-11(8-6-10)13(16)15-12-3-1-2-4-12/h5-8,12H,1-4,9H2,(H,15,16)
• InChIKey: KVZQPMLXHYWPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-cyclopentylbenzamide
• IUPAC Traditional name: 4-(chloromethyl)-N-cyclopentylbenzamide
• Synonyms: 4-Chloromethyl-N-cyclopentylbenzamide

Database IDs

• MDL Number: MFCD02826241

CALCULATED PROPERTIES

• Acid pKa: 15.026465
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9895058
• LogD (pH = 7.4): 2.989506
• Log P: 2.9895062
• Molar Refractivity: 66.3132 cm^3
• Polarizability: 25.294683 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• 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%