2-methoxy-4-(trifluoromethyl)benzonitrile

• ChemBase ID: 97473
• Molecular Formular: C9H6F3NO
• Molecular Mass: 201.1452496
• Monoisotopic Mass: 201.04014848
• SMILES: N#Cc1c(cc(cc1)C(F)(F)F)OC
• Canonical SMILES: COc1cc(ccc1C#N)C(F)(F)F
• InChI: InChI=1S/C9H6F3NO/c1-14-8-4-7(9(10,11)12)3-2-6(8)5-13/h2-4H,1H3
• InChIKey: IXLCDVCLGOVPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-methoxy-4-(trifluoromethyl)benzonitrile
• Synonyms: 2-METHOXY-4-(TRIFLUOROMETHYL)BENZONITRILE; 4-Cyano-3-methoxybenzotrifluoride; 2-Cyano-5-(trifluoromethyl)anisole; 2-Methoxy-4-(trifluoromethyl)benzonitrile 99%

Database IDs

• CAS Number: 132927-08-3
• MDL Number: MFCD02101784
• PubChem SID: 162084080
• PubChem CID: 19001376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5495193
• LogD (pH = 7.4): 2.5495193
• Log P: 2.5495193
• Molar Refractivity: 44.2165 cm^3
• Polarizability: 15.91874 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-64°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 98%