2-(2,4-dichloro-5-fluorophenyl)acetonitrile

• ChemBase ID: 93122
• Molecular Formular: C8H4Cl2FN
• Molecular Mass: 204.0284632
• Monoisotopic Mass: 202.97048271
• SMILES: Clc1c(cc(c(c1)Cl)F)CC#N
• Canonical SMILES: N#CCc1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C8H4Cl2FN/c9-6-4-7(10)8(11)3-5(6)1-2-12/h3-4H,1H2
• InChIKey: HWSJWOKRNKDGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichloro-5-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2,4-dichloro-5-fluorophenyl)acetonitrile
• Synonyms: 2,4-Dichloro-5-fluorobenzyl cyanide; 2,4-Dichloro-5-fluorophenylacetonitrile

Database IDs

• MDL Number: MFCD01631382
• PubChem SID: 162079807
• PubChem CID: 2774021

CALCULATED PROPERTIES

• Acid pKa: 12.151944
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0197341
• LogD (pH = 7.4): 3.0197265
• Log P: 3.0197341
• Molar Refractivity: 46.1709 cm^3
• Polarizability: 17.427296 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic