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4-Chloro-2-fluorophenylacetonitrile

CAT: 0013-GTR19257297-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19257297-01Size:50 mg
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Description
4-Chloro-2-fluorophenylacetonitrile, with CAS No. 75279-53-7, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. 4-Chloro-2-fluorophenylacetonitrile provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
75279-53-7
Product Name Alternative
4Chloro2fluorophenylacetonitrile, 4 Chloro 2 fluorophenylacetonitrile
Purity
≥95% (May vary between batches)
Smiles
FC1=C (CC#N) C=CC (Cl) =C1
Molecular Formula
C8H5ClFN
Molecular Weight
169.58
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(4-Chloro-2-fluoro-phenyl)-acetonitrile

2-(4-Chloro-2-fluorophenyl)acetonitrile is a nitrile.

CAS Number75279-53-7
PubChem CID2736569
IUPAC Name2-(4-chloro-2-fluorophenyl)acetonitrile
Molecular FormulaC8H5ClFN
Molecular Weight169.58
XLogP2.3
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity174
SMILES
C1=CC(=C(C=C1Cl)F)CC#N
InChI
InChI=1S/C8H5ClFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2
InChIKey
RTQOANCZEAIDEZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-Chloro-2-fluoro-phenyl)-acetonitrile
CAS: 75279-53-7
CID: 2736569
Formula: C8H5ClFN
MW: 169.58
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight169.58
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass169.0094550
Monoisotopic Mass169.0094550
Topological Polar Surface Area23.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity174
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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