2-(2-chloro-4-fluorophenoxy)acetonitrile

• ChemBase ID: 43066
• Molecular Formular: C8H5ClFNO
• Molecular Mass: 185.5828032
• Monoisotopic Mass: 185.00436969
• SMILES: c1cc(c(cc1F)Cl)OCC#N
• Canonical SMILES: N#CCOc1ccc(cc1Cl)F
• InChI: InChI=1S/C8H5ClFNO/c9-7-5-6(10)1-2-8(7)12-4-3-11/h1-2,5H,4H2
• InChIKey: RRIVDXCDEBCNTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenoxy)acetonitrile
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenoxy)acetonitrile
• Synonyms: 2-(2-Chloro-4-fluorophenoxy)acetonitrile

Database IDs

• CAS Number: 24115-19-3
• MDL Number: MFCD09152771
• PubChem SID: 162047829
• PubChem CID: 24213767

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0982533
• LogD (pH = 7.4): 2.0982533
• Log P: 2.0982533
• Molar Refractivity: 42.6063 cm^3
• Polarizability: 16.209133 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138 °C @ 12 mBar; 138°C/12mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%