3-[(4-chlorophenyl)amino]propanenitrile

• ChemBase ID: 232544
• Molecular Formular: C9H9ClN2
• Molecular Mass: 180.63416
• Monoisotopic Mass: 180.04542598
• SMILES: N#CCCNc1ccc(Cl)cc1
• Canonical SMILES: N#CCCNc1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClN2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5,12H,1,7H2
• InChIKey: CNFGGHYTGAQWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(4-chlorophenyl)amino]propanenitrile
• Synonyms: 3-[(4-chlorophenyl)amino]propanenitrile

Database IDs

• CAS Number: 41833-57-2
• MDL Number: MFCD00033185
• PubChem SID: 164288454
• PubChem CID: 1580562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.804678
• LogD (pH = 7.4): 1.8227777
• Log P: 1.8230135
• Molar Refractivity: 50.8199 cm^3
• Polarizability: 18.689695 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.166

Product Information

• Purity: 95%