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

• ChemBase ID: 267237
• Molecular Formular: C8H8Cl2N2
• Molecular Mass: 203.06852
• Monoisotopic Mass: 202.00645363
• SMILES: c1(C(C#N)N)c(Cl)cccc1.Cl
• Canonical SMILES: N#CC(c1ccccc1Cl)N.Cl
• InChI: InChI=1S/C8H7ClN2.ClH/c9-7-4-2-1-3-6(7)8(11)5-10;/h1-4,8H,11H2;1H
• InChIKey: CMHIVAAOHWQPKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547547
• PubChem SID: 164323147
• PubChem CID: 13352444

CALCULATED PROPERTIES

• Acid pKa: 14.968568
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0237132
• LogD (pH = 7.4): 1.4418725
• Log P: 1.4509474
• Molar Refractivity: 44.1454 cm^3
• Polarizability: 17.24288 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%