2-(2-amino-5-fluorophenoxy)acetonitrile

• ChemBase ID: 237943
• Molecular Formular: C8H7FN2O
• Molecular Mass: 166.1523832
• Monoisotopic Mass: 166.05424107
• SMILES: N#CCOc1cc(ccc1N)F
• Canonical SMILES: Nc1ccc(cc1OCC#N)F
• InChI: InChI=1S/C8H7FN2O/c9-6-1-2-7(11)8(5-6)12-4-3-10/h1-2,5H,4,11H2
• InChIKey: JAFRWBLIAIXVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-5-fluorophenoxy)acetonitrile
• IUPAC Traditional name: 2-(2-amino-5-fluorophenoxy)acetonitrile
• Synonyms: 2-(2-amino-5-fluorophenoxy)acetonitrile

Database IDs

• MDL Number: MFCD09814572
• PubChem SID: 164293853
• PubChem CID: 20115835

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6604
• LogD (pH = 7.4): 0.6652209
• Log P: 0.6652827
• Molar Refractivity: 42.5019 cm^3
• Polarizability: 15.402487 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 0.523

Product Information

• Purity: 95%