2-(4-amino-2-chlorophenyl)acetonitrile

• ChemBase ID: 806488
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: C(C#N)c1c(cc(cc1)N)Cl
• Canonical SMILES: N#CCc1ccc(cc1Cl)N
• InChI: InChI=1S/C8H7ClN2/c9-8-5-7(11)2-1-6(8)3-4-10/h1-2,5H,3,11H2
• InChIKey: RLBHCLJUVIJFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-2-chlorophenyl)acetonitrile
• IUPAC Traditional name: 2-(4-amino-2-chlorophenyl)acetonitrile
• Synonyms: 2-(4-AMINO-2-CHLOROPHENYL)ACETONITRILE

Database IDs

• CAS Number: 180150-18-9

CALCULATED PROPERTIES

• Acid pKa: 13.688618
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4414692
• LogD (pH = 7.4): 1.4440287
• Log P: 1.4440616
• Molar Refractivity: 45.8501 cm^3
• Polarizability: 16.865812 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%