2-(4-chloro-2-fluorophenyl)acetonitrile

• ChemBase ID: 12378
• Molecular Formular: C8H5ClFN
• Molecular Mass: 169.5834032
• Monoisotopic Mass: 169.00945507
• SMILES: c1c(cc(c(c1)CC#N)F)Cl
• Canonical SMILES: N#CCc1ccc(cc1F)Cl
• InChI: InChI=1S/C8H5ClFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2
• InChIKey: RTQOANCZEAIDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(4-chloro-2-fluorophenyl)acetonitrile
• Synonyms: 2-Fluoro-4-chlorobenzyl cyanide; 2-(4-chloro-2-fluorophenyl)acetonitrile; 4-Chloro-2-fluorophenylacetonitrile 95%; 4-Chloro-2-fluorophenylacetonitrile; 4-Chloro-2-fluorophenylacetonitrile; 4-氯-2-氟苯乙腈

Database IDs

• CAS Number: 75279-53-7
• MDL Number: MFCD01312758
• PubChem SID: 160975685
• PubChem CID: 2736569

CALCULATED PROPERTIES

• Acid pKa: 12.134713
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4156895
• LogD (pH = 7.4): 2.4156816
• Log P: 2.4156895
• Molar Refractivity: 41.3661 cm^3
• Polarizability: 15.443634 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-41°C
• Boiling Point: 133-137°C/15mm

Safety Information

• Storage Warning: TOXIC; Toxic
• 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: false; 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%; 98%; 98+%