2-chloro-2-fluoro-2-phenylacetonitrile

• ChemBase ID: 99488
• Molecular Formular: C8H5ClFN
• Molecular Mass: 169.5834032
• Monoisotopic Mass: 169.00945507
• SMILES: N#CC(c1ccccc1)(Cl)F
• Canonical SMILES: N#CC(c1ccccc1)(Cl)F
• InChI: InChI=1S/C8H5ClFN/c9-8(10,6-11)7-4-2-1-3-5-7/h1-5H
• InChIKey: AJTCKIAIYHDWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-fluoro-2-phenylacetonitrile
• IUPAC Traditional name: 2-chloro-2-fluoro-2-phenylacetonitrile
• Synonyms: Chloro(fluoro)phenylacetonitrile

Database IDs

• CAS Number: 948041-31-1
• MDL Number: MFCD09258967
• PubChem SID: 162085753
• PubChem CID: 44717643

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8703785
• LogD (pH = 7.4): 2.8703785
• Log P: 2.8703785
• Molar Refractivity: 41.3822 cm^3
• Polarizability: 15.437572 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >90°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant