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

• ChemBase ID: 7572
• Molecular Formular: C9H5F4N
• Molecular Mass: 203.1363128
• Monoisotopic Mass: 203.03581205
• SMILES: C(#N)Cc1c(ccc(c1)C(F)(F)F)F
• Canonical SMILES: N#CCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C9H5F4N/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14/h1-2,5H,3H2
• InChIKey: UTHSCSXLGDJQGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 2-Fluoro-5-trifluoromethylbenzyl cyanide; 3-(Cyanomethyl)-4-fluorobenzotrifluoride; 2-Fluoro-5-(trifluoromethyl)benzyl cyanide; 2-Fluoro-5-(trifluoromethyl)phenylacetonitrile 98%; 2-Fluoro-5-(trifluoromethyl)phenyl-acetonitrile

Database IDs

• CAS Number: 220227-59-8
• MDL Number: MFCD00061180
• PubChem SID: 160970879
• PubChem CID: 2737598

CALCULATED PROPERTIES

• Acid pKa: 11.843683
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6894932
• LogD (pH = 7.4): 2.6894777
• Log P: 2.6894934
• Molar Refractivity: 42.535 cm^3
• Polarizability: 14.910345 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: 98%