N-phenylprop-2-enamide

• ChemBase ID: 145618
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C=CC(=O)Nc1ccccc1
• Canonical SMILES: C=CC(=O)Nc1ccccc1
• InChI: InChI=1S/C9H9NO/c1-2-9(11)10-8-6-4-3-5-7-8/h2-7H,1H2,(H,10,11)
• InChIKey: BPCNEKWROYSOLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylprop-2-enamide
• IUPAC Traditional name: N-phenylprop-2-enamide
• Synonyms: Asylanilide; N-Phenylacrylamide; N-Phenylacrylamide; N-phenylprop-2-enamide; N-苯基丙烯酰胺

Database IDs

• CAS Number: 2210-24-4
• MDL Number: MFCD00080617
• PubChem SID: 162239823; 24877725
• PubChem CID: 221792

CALCULATED PROPERTIES

• Acid pKa: 14.707274
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9672492
• LogD (pH = 7.4): 1.9672492
• Log P: 1.9672492
• Molar Refractivity: 45.5687 cm^3
• Polarizability: 16.812323 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-106 °C(lit.); 105 - 107°C
• Hydrophobicity(logP): 1.416

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 99%
• Linear Formula: C6H5NHC(O)CH=CH2

DETAILS

Sigma Aldrich - 530042

Packaging
10 g in glass bottle