2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 296872
• Molecular Formular: C9H4Cl2F3N
• Molecular Mass: 254.0359696
• Monoisotopic Mass: 252.96728915
• SMILES: c1cc(c(c(c1C(F)(F)F)Cl)CC#N)Cl
• Canonical SMILES: N#CCc1c(Cl)ccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C9H4Cl2F3N/c10-7-2-1-6(9(12,13)14)8(11)5(7)3-4-15/h1-2H,3H2
• InChIKey: JEZHSZBBCOUAKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 2,6-Dichloro-3-(trifluoromethyl)phenylacetonitrile, JRD; 2,6-二氯-3-(三氟甲基)苯乙腈, JRD

Database IDs

• MDL Number: MFCD11519350
• PubChem SID: 180682403
• PubChem CID: 57364527

CALCULATED PROPERTIES

• Acid pKa: 11.50715
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7548804
• LogD (pH = 7.4): 3.7548468
• Log P: 3.754881
• Molar Refractivity: 51.9282 cm^3
• Polarizability: 19.029032 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%