2-fluoro-6-[(4-methylphenyl)methoxy]benzonitrile

• ChemBase ID: 7632
• Molecular Formular: C15H12FNO
• Molecular Mass: 241.2602832
• Monoisotopic Mass: 241.09029223
• SMILES: c1cc(ccc1COc1c(c(ccc1)F)C#N)C
• Canonical SMILES: N#Cc1c(cccc1F)OCc1ccc(cc1)C
• InChI: InChI=1S/C15H12FNO/c1-11-5-7-12(8-6-11)10-18-15-4-2-3-14(16)13(15)9-17/h2-8H,10H2,1H3
• InChIKey: PYDSAKVFHVQAAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-[(4-methylphenyl)methoxy]benzonitrile
• IUPAC Traditional name: 2-fluoro-6-[(4-methylphenyl)methoxy]benzonitrile
• Synonyms: 2-Fluoro-6-(4-methylbenzyloxy)benzonitrile 97%; 2-Fluoro-6-(4-methylbenzyloxy)benzonitrile; 2-fluoro-6-[(4-methylbenzyl)oxy]benzonitrile; 2-Fluoro-6-((4-Methylbenzyl)oxy)benzonitrile

Database IDs

• CAS Number: 175204-09-8
• MDL Number: MFCD00068204
• PubChem SID: 160970939
• PubChem CID: 2737386

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.052267
• LogD (pH = 7.4): 4.052267
• Log P: 4.052267
• Molar Refractivity: 68.113 cm^3
• Polarizability: 25.68194 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 76-78°C

Safety Information

• Storage Warning: Toxic
• TSCA Listed: false

Product Information

• Purity: 97%