2-(4-fluorophenoxy)benzonitrile

• ChemBase ID: 54158
• Molecular Formular: C13H8FNO
• Molecular Mass: 213.2071232
• Monoisotopic Mass: 213.0589921
• SMILES: c1c(ccc(c1)Oc1c(cccc1)C#N)F
• Canonical SMILES: N#Cc1ccccc1Oc1ccc(cc1)F
• InChI: InChI=1S/C13H8FNO/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h1-8H
• InChIKey: OVQIIIWKDPJWGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxy)benzonitrile
• IUPAC Traditional name: 2-(4-fluorophenoxy)benzonitrile
• Synonyms: 2-(4-Fluoro-phenoxy)-benzonitrile

Database IDs

• MDL Number: MFCD11155956
• PubChem SID: 162058921
• PubChem CID: 28602352

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.472331
• LogD (pH = 7.4): 3.472331
• Log P: 3.472331
• Molar Refractivity: 58.2368 cm^3
• Polarizability: 22.13804 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%+