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2-Chloro-6-fluoro-I+/--phenylbenzenepropanenitrile

PubChem CID
82090018
Structure
2-Chloro-6-fluoro-I+/--phenylbenzenepropanenitrile_small.png
2-Chloro-6-fluoro-I+/--phenylbenzenepropanenitrile_3D_Structure.png
Molecular Formula
Synonyms
  • DTXSID201245043
  • 2-Chloro-6-fluoro-I+/--phenylbenzenepropanenitrile
  • 1226361-86-9
Molecular Weight
259.70 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2014-10-20
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Chloro-6-fluoro-I+/--phenylbenzenepropanenitrile.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(2-chloro-6-fluorophenyl)-2-phenylpropanenitrile
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C15H11ClFN/c16-14-7-4-8-15(17)13(14)9-12(10-18)11-5-2-1-3-6-11/h1-8,12H,9H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

NYEHNIFYDYSDLN-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1=CC=C(C=C1)C(CC2=C(C=CC=C2Cl)F)C#N
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C15H11ClFN
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
259.70 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
259.0564052 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
259.0564052 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
23.8Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
305
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Classification

5.1 PFAS and Fluorinated Organic Compounds in PubChem

6 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    2-Chloro-6-fluoro-α-phenylbenzenepropanenitrile
    https://commonchemistry.cas.org/detail?cas_rn=1226361-86-9
  2. EPA DSSTox
    2-Chloro-6-fluoro-α-phenylbenzenepropanenitrile
    https://comptox.epa.gov/dashboard/DTXSID201245043
  3. PubChem
CONTENTS