2-(3,6-dichloro-2-fluorophenyl)acetonitrile

• ChemBase ID: 296950
• Molecular Formular: C8H4Cl2FN
• Molecular Mass: 204.0284632
• Monoisotopic Mass: 202.97048271
• SMILES: c1cc(c(c(c1Cl)CC#N)F)Cl
• Canonical SMILES: N#CCc1c(Cl)ccc(c1F)Cl
• InChI: InChI=1S/C8H4Cl2FN/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2H,3H2
• InChIKey: GMCFAPOIASHYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,6-dichloro-2-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(3,6-dichloro-2-fluorophenyl)acetonitrile
• Synonyms: 3,6-Dichloro-2-fluorophenylacetonitrile; 3,6-二氯-2-氟苯乙腈, JRD

Database IDs

• MDL Number: MFCD09025390
• PubChem SID: 180682481
• PubChem CID: 46737556

CALCULATED PROPERTIES

• Acid pKa: 10.840428
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0197322
• LogD (pH = 7.4): 3.019577
• Log P: 3.0197341
• Molar Refractivity: 46.1709 cm^3
• Polarizability: 17.429085 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• 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: 97%