2-(3-chloro-5-fluorophenyl)acetonitrile

• ChemBase ID: 93167
• Molecular Formular: C8H5ClFN
• Molecular Mass: 169.5834032
• Monoisotopic Mass: 169.00945507
• SMILES: Fc1cc(cc(c1)Cl)CC#N
• Canonical SMILES: N#CCc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C8H5ClFN/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2
• InChIKey: GWPLYSLPTCBNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-5-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(3-chloro-5-fluorophenyl)acetonitrile
• Synonyms: 3-Chloro-5-fluorobenzyl cyanide; 3-Chloro-5-fluorobenzyl cyanide; 3-Chloro-5-fluorophenylacetonitrile; 3-Chloro-5-fluorophenylacetonitrile; 3-氯-5-氟苯乙腈

Database IDs

• CAS Number: 493038-93-0
• MDL Number: MFCD04038259
• PubChem SID: 162079852
• PubChem CID: 2734836

CALCULATED PROPERTIES

• Acid pKa: 12.935122
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4156895
• LogD (pH = 7.4): 2.4156883
• Log P: 2.4156895
• Molar Refractivity: 41.3661 cm^3
• Polarizability: 15.444303 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 23/24/25-36/38
• Safety Statements: 26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H300-H311-H331-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%