3-(phenylamino)propanenitrile

• ChemBase ID: 52923
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: c1ccc(cc1)NCCC#N
• Canonical SMILES: N#CCCNc1ccccc1
• InChI: InChI=1S/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,8H2
• InChIKey: FENJKTQEFUPECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylamino)propanenitrile
• IUPAC Traditional name: 3-(phenylamino)propanenitrile
• Synonyms: 3-(Phenylamino)propanenitrile; N-2-CYANOETHYL ANILINE; β-ANILINOPROPIONITRILE

Database IDs

• CAS Number: 1075-76-9
• EC Number: 214-057-6
• MDL Number: MFCD00001953
• PubChem SID: 162057686
• PubChem CID: 14100

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1801457
• LogD (pH = 7.4): 1.2184578
• Log P: 1.2189689
• Molar Refractivity: 46.0151 cm^3
• Polarizability: 16.841196 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 53°C
• Hydrophobicity(logP): 1.151

Safety Information

• Storage Warning: IRRITANT
• RTECS: UG0770000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05205063

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05204921

MP Biomedicals Rare Chemical collection