2-amino-2-(4-fluorophenyl)acetonitrile hydrochloride

• ChemBase ID: 98507
• Molecular Formular: C8H8ClFN2
• Molecular Mass: 186.6139232
• Monoisotopic Mass: 186.03600417
• SMILES: Fc1ccc(cc1)C(N)C#N.Cl
• Canonical SMILES: NC(c1ccc(cc1)F)C#N.Cl
• InChI: InChI=1S/C8H7FN2.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4,8H,11H2;1H
• InChIKey: ILJLZZXFBYAULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-fluorophenyl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-amino-2-(4-fluorophenyl)acetonitrile hydrochloride
• Synonyms: alpha-Cyano-4-fluorobenzylamine hydrochloride; Amino(4-fluorophenyl)acetonitrile hydrochloride 97%

Database IDs

• CAS Number: 934830-01-0
• PubChem SID: 162084927
• PubChem CID: 12339416

CALCULATED PROPERTIES

• Acid pKa: 15.746824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43411022
• LogD (pH = 7.4): 0.9756194
• Log P: 0.98960465
• Molar Refractivity: 39.557 cm^3
• Polarizability: 15.039385 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful