4-methyl-3-(trifluoromethyl)benzonitrile

• ChemBase ID: 93219
• Molecular Formular: C9H6F3N
• Molecular Mass: 185.1458496
• Monoisotopic Mass: 185.04523386
• SMILES: N#Cc1cc(c(cc1)C)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C9H6F3N/c1-6-2-3-7(5-13)4-8(6)9(10,11)12/h2-4H,1H3
• InChIKey: YWAGJCPTOFPGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-methyl-3-(trifluoromethyl)benzonitrile
• Synonyms: 5-Cyano-2-methylbenzotrifluoride; 4-Methyl-3-(trifluoromethyl)benzonitrile; 3-trifluoromethyl-4-methylbenzonitrile; 3-Trifluoromethyl-p-tolunitrile; 4-Methyl-3-(trifluoromethyl)benzonitrile; 4-甲基-3-三氟甲基苯甲腈

Database IDs

• CAS Number: 261952-06-1
• MDL Number: MFCD01631597
• PubChem SID: 162079904
• PubChem CID: 2775598

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: 15.077621 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%; 97+%