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

• ChemBase ID: 269609
• Molecular Formular: C8H8ClFN2
• Molecular Mass: 186.6139232
• Monoisotopic Mass: 186.03600417
• SMILES: c1(C(C#N)N)c(F)cccc1.Cl
• Canonical SMILES: N#CC(c1ccccc1F)N.Cl
• InChI: InChI=1S/C8H7FN2.ClH/c9-7-4-2-1-3-6(7)8(11)5-10;/h1-4,8H,11H2;1H
• InChIKey: JANBMPCSCHVQOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990669
• PubChem SID: 164325519
• PubChem CID: 50988644

CALCULATED PROPERTIES

• Acid pKa: 14.217554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.66025263
• LogD (pH = 7.4): 0.98343253
• Log P: 0.98960465
• Molar Refractivity: 39.557 cm^3
• Polarizability: 15.039174 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): 0.504

Product Information

• Purity: 95%