2-fluoro-5-(4-methoxyphenyl)benzonitrile

• ChemBase ID: 39906
• Molecular Formular: C14H10FNO
• Molecular Mass: 227.2337032
• Monoisotopic Mass: 227.07464217
• SMILES: c1c(ccc(c1)c1cc(c(cc1)F)C#N)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(c1)C#N)F
• InChI: InChI=1S/C14H10FNO/c1-17-13-5-2-10(3-6-13)11-4-7-14(15)12(8-11)9-16/h2-8H,1H3
• InChIKey: QLFLKGAHOYLYBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(4-methoxyphenyl)benzonitrile
• IUPAC Traditional name: 2-fluoro-5-(4-methoxyphenyl)benzonitrile
• Synonyms: 4-Fluoro-4'-methoxy[1,1'-biphenyl]-3-carbonitrile

Database IDs

• MDL Number: MFCD08056603
• PubChem SID: 161003213
• PubChem CID: 18525954

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.461598
• LogD (pH = 7.4): 3.461598
• Log P: 3.461598
• Molar Refractivity: 63.5954 cm^3
• Polarizability: 25.271149 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%