2-(2-aminophenyl)acetonitrile hydrochloride

• ChemBase ID: 159832
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: c1cccc(c1CC#N)N.Cl
• Canonical SMILES: N#CCc1ccccc1N.Cl
• InChI: InChI=1S/C8H8N2.ClH/c9-6-5-7-3-1-2-4-8(7)10;/h1-4H,5,10H2;1H
• InChIKey: TUSADCQSPBRYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminophenyl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-(2-aminophenyl)acetonitrile hydrochloride
• Synonyms: 2-(2-Aminophenyl)acetonitrile hydrochloride; o-Aminophenylacetonitrile Hydrochloride; 2-Aminobenzeneacetonitrile Monohydrochloride; 2-Aminobenzylcyanide, Hydrochloride

Database IDs

• CAS Number: 40943-70-2
• PubChem SID: 162253967
• PubChem CID: 46780145

CALCULATED PROPERTIES

• Acid pKa: 14.198168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8360363
• LogD (pH = 7.4): 0.8399666
• Log P: 0.840017
• Molar Refractivity: 41.0453 cm^3
• Polarizability: 14.992669 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: >170°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95+%