2-fluoro-6-(4-methylphenoxy)benzonitrile

• ChemBase ID: 7633
• Molecular Formular: C14H10FNO
• Molecular Mass: 227.2337032
• Monoisotopic Mass: 227.07464217
• SMILES: c1c(ccc(c1)Oc1cccc(c1C#N)F)C
• Canonical SMILES: N#Cc1c(cccc1F)Oc1ccc(cc1)C
• InChI: InChI=1S/C14H10FNO/c1-10-5-7-11(8-6-10)17-14-4-2-3-13(15)12(14)9-16/h2-8H,1H3
• InChIKey: JLTWAYPSQIKWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(4-methylphenoxy)benzonitrile
• IUPAC Traditional name: 2-fluoro-6-(4-methylphenoxy)benzonitrile
• Synonyms: 2-Fluoro-6-(4-methylphenoxy)benzonitrile; 2-Cyano-3-fluoro-4'-methyldiphenyl ether; 2-Fluoro-6-(4-methylphenoxy)benzonitrile 97%

Database IDs

• CAS Number: 175204-08-7
• MDL Number: MFCD00068203
• PubChem SID: 160970940
• PubChem CID: 2737395

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9857526
• LogD (pH = 7.4): 3.9857526
• Log P: 3.9857526
• Molar Refractivity: 63.278 cm^3
• Polarizability: 23.902248 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-95°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant
• TSCA Listed: false