2-(5-amino-2-chlorophenyl)acetonitrile

• ChemBase ID: 54611
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: N#CCc1c(ccc(c1)N)Cl
• Canonical SMILES: Nc1cc(CC#N)c(cc1)Cl
• InChI: InChI=1S/C8H7ClN2/c9-8-2-1-7(11)5-6(8)3-4-10/h1-2,5H,3,11H2
• InChIKey: HFHGPZBZORSWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-2-chlorophenyl)acetonitrile
• IUPAC Traditional name: 2-(5-amino-2-chlorophenyl)acetonitrile
• Synonyms: 2-(5-Amino-2-chlorophenyl)acetonitrile; 4-Chloro-3-(cyanomethyl)aniline; 5-Amino-2-chlorophenylacetonitrile 95+%

Database IDs

• CAS Number: 850451-72-8
• MDL Number: MFCD18389517
• PubChem SID: 162059374
• PubChem CID: 53396333

CALCULATED PROPERTIES

• Acid pKa: 13.7193165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4416837
• LogD (pH = 7.4): 1.4440315
• Log P: 1.4440616
• Molar Refractivity: 45.8501 cm^3
• Polarizability: 16.85345 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%