2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 98688
• Molecular Formular: C10H5F6N
• Molecular Mass: 253.1438192
• Monoisotopic Mass: 253.03261849
• SMILES: N#CCc1c(ccc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: N#CCc1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H5F6N/c11-9(12,13)7-1-2-8(10(14,15)16)6(5-7)3-4-17/h1-2,5H,3H2
• InChIKey: PMNBXHKKVPKJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 2,5-Bis(trifluoromethyl)phenylacetonitrile; 2,5-Bis(trifluoromethyl)phenylacetonitrile; 2,5-Bis(trifluoromethyl)benzyl cyanide; 2,5-Bis(trifluoromethyl)phenylacetonitrile 98%; 2,5-双(三氟甲基)苯乙腈

Database IDs

• CAS Number: 302911-99-5
• MDL Number: MFCD00799489
• PubChem SID: 162085073
• PubChem CID: 2773227

CALCULATED PROPERTIES

• Acid pKa: 12.572712
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.42464
• LogD (pH = 7.4): 3.424637
• Log P: 3.42464
• Molar Refractivity: 48.2923 cm^3
• Polarizability: 16.654655 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4260

Safety Information

• Storage Warning: Toxic/Harmful
• 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: 98%