2-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 296937
• Molecular Formular: C10H4F7N
• Molecular Mass: 271.1342824
• Monoisotopic Mass: 271.02319667
• SMILES: c1c(cc(c(c1C(F)(F)F)CC#N)F)C(F)(F)F
• Canonical SMILES: N#CCc1c(F)cc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H4F7N/c11-8-4-5(9(12,13)14)3-7(10(15,16)17)6(8)1-2-18/h3-4H,1H2
• InChIKey: MIQUUQQQMNXLDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 2-Fluoro-4,6-bis(trifluoromethyl)phenylacetonitrile; 2-氟-4,6-双(三氟甲基)苯乙腈, JRD

Database IDs

• MDL Number: MFCD09258674
• PubChem SID: 180682468
• PubChem CID: 46737586

CALCULATED PROPERTIES

• Acid pKa: 10.978931
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5673404
• LogD (pH = 7.4): 3.5672276
• Log P: 3.5673418
• Molar Refractivity: 48.5087 cm^3
• Polarizability: 16.6548 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-39°C

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: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%