2-(4-aminophenyl)propanenitrile

• ChemBase ID: 44586
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: c1c(ccc(c1)C(C)C#N)N
• Canonical SMILES: CC(c1ccc(cc1)N)C#N
• InChI: InChI=1S/C9H10N2/c1-7(6-10)8-2-4-9(11)5-3-8/h2-5,7H,11H2,1H3
• InChIKey: RZSVLKAIDMAXLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)propanenitrile
• IUPAC Traditional name: 2-(4-aminophenyl)propanenitrile
• Synonyms: (4-Aminophenyl)(methyl)acetonitrile; 4-(1-Cyanoethyl)aniline; 2-(4-Aminophenyl)propanenitrile

Database IDs

• CAS Number: 28694-90-8
• MDL Number: MFCD09865026
• PubChem SID: 162049349
• PubChem CID: 120011

CALCULATED PROPERTIES

• Acid pKa: 15.220473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.360898
• LogD (pH = 7.4): 1.3827178
• Log P: 1.3830034
• Molar Refractivity: 45.6198 cm^3
• Polarizability: 16.836733 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57 °C; 55-57°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%