3-methyl-N-propylbenzamide

• ChemBase ID: 301083
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: CCCNC(=O)c1cccc(c1)C
• Canonical SMILES: CCCNC(=O)c1cccc(c1)C
• InChI: InChI=1S/C11H15NO/c1-3-7-12-11(13)10-6-4-5-9(2)8-10/h4-6,8H,3,7H2,1-2H3,(H,12,13)
• InChIKey: YRZQOYDLUVZCMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-propylbenzamide
• IUPAC Traditional name: 3-methyl-N-propylbenzamide
• Synonyms: 3-Methyl-N-n-propylbenzamide

Database IDs

• CAS Number: 330466-42-7
• MDL Number: MFCD01212475

CALCULATED PROPERTIES

• Acid pKa: 15.085232
• 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: 20.45041 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%