N-benzylprop-2-enamide

• ChemBase ID: 87274
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N(Cc1ccccc1)C(=O)C=C
• Canonical SMILES: C=CC(=O)NCc1ccccc1
• InChI: InChI=1S/C10H11NO/c1-2-10(12)11-8-9-6-4-3-5-7-9/h2-7H,1,8H2,(H,11,12)
• InChIKey: OHLHOLGYGRKZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzylprop-2-enamide
• IUPAC Traditional name: N-benzylprop-2-enamide
• Synonyms: N-Benzylacrylamide 98%; N-Benzylacrylamide; N-苄基丙烯酰胺

Database IDs

• CAS Number: 13304-62-6
• MDL Number: MFCD00015333
• Beilstein Number: 2690053
• PubChem SID: 162074385
• PubChem CID: 139428

CALCULATED PROPERTIES

• Acid pKa: 15.937511
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6741533
• LogD (pH = 7.4): 1.6741538
• Log P: 1.6741538
• Molar Refractivity: 48.6229 cm^3
• Polarizability: 18.666605 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-62°C; 59-62°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%