3-(2-fluorophenoxy)propanenitrile

• ChemBase ID: 257889
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: N#CCCOc1c(F)cccc1
• Canonical SMILES: N#CCCOc1ccccc1F
• InChI: InChI=1S/C9H8FNO/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5H,3,7H2
• InChIKey: JNHSOIPTJHZTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenoxy)propanenitrile
• IUPAC Traditional name: 3-(2-fluorophenoxy)propanenitrile
• Synonyms: 3-(2-fluorophenoxy)propanenitrile

Database IDs

• CAS Number: 111140-91-1
• MDL Number: MFCD01569390
• PubChem SID: 164313799
• PubChem CID: 2133912

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7312214
• LogD (pH = 7.4): 1.7312214
• Log P: 1.7312214
• Molar Refractivity: 42.5009 cm^3
• Polarizability: 16.061726 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.545

Product Information

• Purity: 95%