N-phenylpropanamide

• ChemBase ID: 176629
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c1cccc(c1)NC(=O)CC
• Canonical SMILES: CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C9H11NO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)
• InChIKey: ZTHRQJQJODGZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylpropanamide
• IUPAC Traditional name: propionanilide
• Synonyms: Propionanilide; N-Phenylpropionamide; NSC 58952; R 50977; N-Phenylpropanamide; N-Propionylaniline; Propionanilide; N-苯基丙酰胺

Database IDs

• CAS Number: 620-71-3
• EC Number: 210-649-3
• MDL Number: MFCD00092530
• PubChem SID: 164232539
• PubChem CID: 12107

CALCULATED PROPERTIES

• Acid pKa: 14.217647
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.911492
• LogD (pH = 7.4): 1.911492
• Log P: 1.911492
• Molar Refractivity: 45.5479 cm^3
• Polarizability: 17.050512 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 104-107°C; 105-107°C
• Boiling Point: 222°C
• Density: 1.175

Safety Information

• Storage Condition: Refrigerator
• RTECS: UE4600000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - P336060

A degradation product and potential biomarker of smoked Fentanyl (F274990) with toxic and analgesic activity.

REFERENCES

• Garg, A. et al.: J. Pharmac. Biomed. Anal., 53, 325 (2010)
• Nishikawa, R.K. et al.: J. Anal. Toxicol., 33, 418 (2010)