2-amino-2-(3-chlorophenyl)acetonitrile hydrochloride

• ChemBase ID: 257344
• Molecular Formular: C8H8Cl2N2
• Molecular Mass: 203.06852
• Monoisotopic Mass: 202.00645363
• SMILES: N#CC(c1cc(Cl)ccc1)N.Cl
• Canonical SMILES: N#CC(c1cccc(c1)Cl)N.Cl
• InChI: InChI=1S/C8H7ClN2.ClH/c9-7-3-1-2-6(4-7)8(11)5-10;/h1-4,8H,11H2;1H
• InChIKey: GLYABMSRUGXBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-chlorophenyl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-amino-2-(3-chlorophenyl)acetonitrile hydrochloride
• Synonyms: amino(3-chlorophenyl)acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD11099662
• PubChem SID: 164313254
• PubChem CID: 13352445

CALCULATED PROPERTIES

• Acid pKa: 15.51741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9290832
• LogD (pH = 7.4): 1.4383882
• Log P: 1.4509474
• Molar Refractivity: 44.1454 cm^3
• Polarizability: 17.237099 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%