4-methyl-N-propylbenzamide

• ChemBase ID: 299462
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: CCCNC(=O)c1ccc(cc1)C
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H15NO/c1-3-8-12-11(13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,12,13)
• InChIKey: MEKGGTFUDJLKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-propylbenzamide
• IUPAC Traditional name: 4-methyl-N-propylbenzamide
• Synonyms: 4-Methyl-N-n-propylbenzamide

Database IDs

• CAS Number: 39887-40-6
• MDL Number: MFCD01212045
• PubChem SID: 180684993
• PubChem CID: 3589084

CALCULATED PROPERTIES

• Acid pKa: 15.244113
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4403136
• LogD (pH = 7.4): 2.4403138
• Log P: 2.4403138
• Molar Refractivity: 54.3469 cm^3
• Polarizability: 20.450344 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
• 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%