2-phenylpropanediamide

• ChemBase ID: 295997
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1ccc(cc1)C(C(=O)N)C(=O)N
• Canonical SMILES: NC(=O)C(c1ccccc1)C(=O)N
• InChI: InChI=1S/C9H10N2O2/c10-8(12)7(9(11)13)6-4-2-1-3-5-6/h1-5,7H,(H2,10,12)(H2,11,13)
• InChIKey: CPSUAFUQJBJMPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpropanediamide
• IUPAC Traditional name: 2-phenylpropanediamide
• Synonyms: 2-Phenylmalondiamide; 2-Phenylmalonamide; 2-苯基丙二酰胺

Database IDs

• CAS Number: 10255-95-5
• EC Number: 000-000-0
• MDL Number: MFCD00051776
• Beilstein Number: 2446518
• PubChem SID: 180681528
• PubChem CID: 2747536

CALCULATED PROPERTIES

• Acid pKa: 14.129699
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.26821226
• LogD (pH = 7.4): -0.26821232
• Log P: -0.26821226
• Molar Refractivity: 47.3017 cm^3
• Polarizability: 18.280905 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 233°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%