4-[3-(trifluoromethyl)phenoxy]benzonitrile

• ChemBase ID: 41674
• Molecular Formular: C14H8F3NO
• Molecular Mass: 263.2146296
• Monoisotopic Mass: 263.05579854
• SMILES: c1(cc(Oc2ccc(cc2)C#N)ccc1)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8F3NO/c15-14(16,17)11-2-1-3-13(8-11)19-12-6-4-10(9-18)5-7-12/h1-8H
• InChIKey: QAEJDCVHJBSIKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)phenoxy]benzonitrile
• IUPAC Traditional name: 4-[3-(trifluoromethyl)phenoxy]benzonitrile
• Synonyms: 4-[3-(Trifluoromethyl)phenoxy]benzenecarbonitrile; 3-(4-Cyanophenoxy)benzotrifluoride; 4-Cyano-3'-(trifluoromethyl)diphenyl ether; 4-[3-(Trifluoromethyl)phenoxy]benzonitrile

Database IDs

• MDL Number: MFCD01871521
• PubChem SID: 162046437
• PubChem CID: 2783048

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2074776
• LogD (pH = 7.4): 4.2074776
• Log P: 4.2074776
• Molar Refractivity: 63.9941 cm^3
• Polarizability: 23.533188 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61 °C; 59-61°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%