3-[(3-chlorophenyl)amino]propanenitrile

• ChemBase ID: 232443
• Molecular Formular: C9H9ClN2
• Molecular Mass: 180.63416
• Monoisotopic Mass: 180.04542598
• SMILES: N#CCCNc1cc(Cl)ccc1
• Canonical SMILES: N#CCCNc1cccc(c1)Cl
• InChI: InChI=1S/C9H9ClN2/c10-8-3-1-4-9(7-8)12-6-2-5-11/h1,3-4,7,12H,2,6H2
• InChIKey: FHMOSLSCFOUAOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chlorophenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(3-chlorophenyl)amino]propanenitrile
• Synonyms: 3-(3-Chloro-phenylamino)-propionitrile

Database IDs

• CAS Number: 54475-92-2
• MDL Number: MFCD00229047
• PubChem SID: 164288353
• PubChem CID: 287594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8106695
• LogD (pH = 7.4): 1.822856
• Log P: 1.8230135
• Molar Refractivity: 50.8199 cm^3
• Polarizability: 18.70189 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.166

Product Information

• Purity: 95%