2-(4-chloro-2,3,6-trifluorophenyl)acetonitrile

• ChemBase ID: 100098
• Molecular Formular: C8H3ClF3N
• Molecular Mass: 205.5643296
• Monoisotopic Mass: 204.99061144
• SMILES: Fc1c(cc(c(c1F)CC#N)F)Cl
• Canonical SMILES: N#CCc1c(F)cc(c(c1F)F)Cl
• InChI: InChI=1S/C8H3ClF3N/c9-5-3-6(10)4(1-2-13)7(11)8(5)12/h3H,1H2
• InChIKey: AGMKMEIWIZJLOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2,3,6-trifluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(4-chloro-2,3,6-trifluorophenyl)acetonitrile
• Synonyms: 4-Chloro-2,3,6-trifluorophenylacetonitrile

Database IDs

• MDL Number: MFCD03094474
• PubChem SID: 162086609
• PubChem CID: 2773924

CALCULATED PROPERTIES

• Acid pKa: 9.672095
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7010643
• LogD (pH = 7.4): 2.6987808
• Log P: 2.7010934
• Molar Refractivity: 41.7989 cm^3
• Polarizability: 15.174542 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant