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4-Chlorobenzonitrile-d4

CAT: 0804-HY-41676SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-41676SSize:1 mg
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Description
4-Chlorobenzonitrile-d4 is the deuterium labeled 4-Chlorobenzonitrile[1].
CAS Number
1219794-82-7
Product Name Alternative
1-Chloro-4-benzonitrile-d4; 1-Chloro-4-cyanobenzene-d4; 1-Cyano-4-chlorobenzene-d4
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
N#CC1=C([2H])C([2H])=C(Cl)C([2H])=C1[2H]
Molecular Formula
C7D4ClN
Molecular Weight
141.59
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

4-Chlorobenzonitrile-d4
CAS Number1219794-82-7
PubChem CID58425737
IUPAC Name4-chloro-2,3,5,6-tetradeuteriobenzonitrile
Molecular FormulaC7H4ClN
Molecular Weight141.59
XLogP2.6
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity127
SMILES
[2H]C1=C(C(=C(C(=C1C#N)[2H])[2H])Cl)[2H]
InChI
InChI=1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H/i1D,2D,3D,4D
InChIKey
GJNGXPDXRVXSEH-RHQRLBAQSA-N
Chemical Structure
2D Structure
2D structure of 4-Chlorobenzonitrile-d4
CAS: 1219794-82-7
CID: 58425737
Formula: C7H4ClN
MW: 141.59
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight141.59
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass141.0283338
Monoisotopic Mass141.0283338
Topological Polar Surface Area23.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity127
Isotope Atom Count4
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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