5-methyl-2-(trifluoromethyl)benzonitrile

• ChemBase ID: 289880
• Molecular Formular: C9H6F3N
• Molecular Mass: 185.1458496
• Monoisotopic Mass: 185.04523386
• SMILES: N#Cc1cc(C)ccc1C(F)(F)F
• Canonical SMILES: N#Cc1cc(C)ccc1C(F)(F)F
• InChI: InChI=1S/C9H6F3N/c1-6-2-3-8(9(10,11)12)7(4-6)5-13/h2-4H,1H3
• InChIKey: WLMSAHJSXOSVNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 5-methyl-2-(trifluoromethyl)benzonitrile
• Synonyms: 5-Methyl-2-(trifluoromethyl)benzonitrile; 5-Methyl-2-(trifluoromethyl)benzonitrile; 5-甲基-2-三氟甲基苯腈

Database IDs

• CAS Number: 886502-61-0
• MDL Number: MFCD06660290
• PubChem SID: 180675411
• PubChem CID: 17750725

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: 15.078126 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4685

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 9-26-36/37
• 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%