2-[5-methyl-2-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 297042
• Molecular Formular: C10H8F3N
• Molecular Mass: 199.1724296
• Monoisotopic Mass: 199.06088392
• SMILES: Cc1ccc(c(c1)CC#N)C(F)(F)F
• Canonical SMILES: N#CCc1cc(C)ccc1C(F)(F)F
• InChI: InChI=1S/C10H8F3N/c1-7-2-3-9(10(11,12)13)8(6-7)4-5-14/h2-3,6H,4H2,1H3
• InChIKey: MSMNXWTULYNSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-2-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[5-methyl-2-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 5-Methyl-2-(trifluoromethyl)phenylacetonitrile; 5-甲基-2-(三氟甲基)苯乙腈, JRD

Database IDs

• MDL Number: MFCD09832297
• PubChem SID: 180682573
• PubChem CID: 46737528

CALCULATED PROPERTIES

• Acid pKa: 13.347874
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0602129
• LogD (pH = 7.4): 3.0602124
• Log P: 3.0602129
• Molar Refractivity: 47.3598 cm^3
• Polarizability: 16.742584 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4713

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: 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%