2-(3-chloro-2,6-difluorophenyl)acetonitrile

• ChemBase ID: 7069
• Molecular Formular: C8H4ClF2N
• Molecular Mass: 187.5738664
• Monoisotopic Mass: 187.00003325
• SMILES: c1cc(c(c(c1F)CC#N)F)Cl
• Canonical SMILES: N#CCc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C8H4ClF2N/c9-6-1-2-7(10)5(3-4-12)8(6)11/h1-2H,3H2
• InChIKey: NGGMFXRCXFGDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-2,6-difluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(3-chloro-2,6-difluorophenyl)acetonitrile
• Synonyms: 3-Chloro-2,6-difluorophenylacetonitrile; 3-Chloro-2,6-difluorophenylacetonitrile 97%; 3-Chloro-2,6-difluorobenzyl cyanide; 3-Chloro-2,6-difluorophenylacetonitrile; 3-氯-2,6-二氟苯乙腈

Database IDs

• CAS Number: 261762-55-4
• EC Number: 000-000-0
• MDL Number: MFCD01631327
• PubChem SID: 160970376
• PubChem CID: 2773576

CALCULATED PROPERTIES

• Acid pKa: 10.08418
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5583801
• LogD (pH = 7.4): 2.5574946
• Log P: 2.5583916
• Molar Refractivity: 41.5825 cm^3
• Polarizability: 15.280966 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: TOXIC; Toxic
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 22-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P280-P302+P352-P304+P340-P322-P501A

Product Information

• Purity: 97%