3-methyl-5-(trifluoromethoxy)benzonitrile

• ChemBase ID: 99327
• Molecular Formular: C9H6F3NO
• Molecular Mass: 201.1452496
• Monoisotopic Mass: 201.04014848
• SMILES: N#Cc1cc(cc(c1)OC(F)(F)F)C
• Canonical SMILES: N#Cc1cc(cc(c1)C)OC(F)(F)F
• InChI: InChI=1S/C9H6F3NO/c1-6-2-7(5-13)4-8(3-6)14-9(10,11)12/h2-4H,1H3
• InChIKey: RUVNGFLRCPBNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(trifluoromethoxy)benzonitrile
• IUPAC Traditional name: 3-methyl-5-(trifluoromethoxy)benzonitrile
• Synonyms: 3-Cyano-5-(trifluoromethoxy)toluene; 3-Methyl-5-(trifluoromethoxy)benzonitrile; 3-Methyl-5-(trifluoromethoxy)benzonitrile; 3-甲基-5-(三氟甲氧基)苯甲腈, JRD

Database IDs

• MDL Number: MFCD09025378
• PubChem SID: 162105311
• PubChem CID: 21412932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.773875
• LogD (pH = 7.4): 3.773875
• Log P: 3.773875
• Molar Refractivity: 39.8911 cm^3
• Polarizability: 15.867261 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4545

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 9-23-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%