3-phenylpropanamide

• ChemBase ID: 260243
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: C(=O)(N)CCc1ccccc1
• Canonical SMILES: NC(=O)CCc1ccccc1
• InChI: InChI=1S/C9H11NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)
• InChIKey: VYIBCOSBNVFEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpropanamide
• IUPAC Traditional name: propionamide, G-phenyl
• Synonyms: 3-phenylpropanamide

Database IDs

• CAS Number: 102-93-2
• MDL Number: MFCD00025535
• PubChem SID: 164316153
• PubChem CID: 7625

CALCULATED PROPERTIES

• Acid pKa: 16.671087
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.24862
• LogD (pH = 7.4): 1.2486202
• Log P: 1.2486202
• Molar Refractivity: 43.7888 cm^3
• Polarizability: 17.061571 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 0.983

Product Information

• Purity: 95%