3-methyl-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 93217
• Molecular Formular: C9H6F3N
• Molecular Mass: 185.1458496
• Monoisotopic Mass: 185.04523386
• SMILES: N#Cc1cc(cc(c1)C(F)(F)F)C
• Canonical SMILES: N#Cc1cc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C9H6F3N/c1-6-2-7(5-13)4-8(3-6)9(10,11)12/h2-4H,1H3
• InChIKey: CSJHJNBBWUGJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 3-methyl-5-(trifluoromethyl)benzonitrile
• Synonyms: 3-Cyano-5-methylbenzotrifluoride; 3-Methyl-5-(trifluoromethyl)benzonitrile 99%

Database IDs

• CAS Number: 261952-04-9
• MDL Number: MFCD01631595
• PubChem SID: 162079902
• PubChem CID: 2775595

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2206118
• LogD (pH = 7.4): 3.2206118
• Log P: 3.2206118
• Molar Refractivity: 42.7945 cm^3
• Polarizability: 15.077162 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic