2,3-bis(5-amino-2-chlorophenyl)propanenitrile

• ChemBase ID: 54615
• Molecular Formular: C15H13Cl2N3
• Molecular Mass: 306.18982
• Monoisotopic Mass: 305.04865279
• SMILES: c1(C(C#N)Cc2c(ccc(c2)N)Cl)c(ccc(c1)N)Cl
• Canonical SMILES: N#CC(c1cc(N)ccc1Cl)Cc1cc(N)ccc1Cl
• InChI: InChI=1S/C15H13Cl2N3/c16-14-3-1-11(19)6-9(14)5-10(8-18)13-7-12(20)2-4-15(13)17/h1-4,6-7,10H,5,19-20H2
• InChIKey: JCQGAQSWDBLDRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(5-amino-2-chlorophenyl)propanenitrile
• IUPAC Traditional name: 2,3-bis(5-amino-2-chlorophenyl)propanenitrile
• Synonyms: 2,3-Bis(5-amino-2-chlorophenyl)propanenitrile

Database IDs

• MDL Number: MFCD18651763
• PubChem SID: 162059378
• PubChem CID: 53396394

CALCULATED PROPERTIES

• Acid pKa: 13.811505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3350701
• LogD (pH = 7.4): 3.34047
• Log P: 3.3405392
• Molar Refractivity: 84.6258 cm^3
• Polarizability: 31.28453 Å^3
• Polar Surface Area: 75.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 137 °C; 134-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%