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1- (4-Chlorophenyl) cyclobutanecarbonitrile-d6

CAT: 0804-HY-W700950-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W700950-01Size:10 mg
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Description
1- (4-Chlorophenyl) cyclobutanecarbonitrile-d6 (1- (4-Chlorophenyl) -1-cyclobutanecarbonitrile-d6) is the deuterium labeled 1- (4-Chlorophenyl) cyclobutanecarbonitrile.
CAS Number
1217114-23-2
Product Name Alternative
1- (4-Chlorophenyl) -1-cyclobutanecarbonitrile-d6
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Smiles
[2H]C1([2H])C([2H])([2H])C(C#N)(C2=CC=C(Cl)C=C2)C1([2H])[2H]
Molecular Formula
C11H4D6ClN
Molecular Weight
197.69
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

1-(4-Chlorophenyl)cyclobutane-d6 Carbonitrile
CAS Number1217114-23-2
PubChem CID46780994
IUPAC Name1-(4-chlorophenyl)-2,2,3,3,4,4-hexadeuteriocyclobutane-1-carbonitrile
Molecular FormulaC11H10ClN
Molecular Weight197.69
XLogP3.1
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity228
SMILES
[2H]C1(C(C(C1([2H])[2H])(C#N)C2=CC=C(C=C2)Cl)([2H])[2H])[2H]
InChI
InChI=1S/C11H10ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2/i1D2,6D2,7D2
InChIKey
XQONXPWVIZZJIL-SDLFAGIYSA-N
Chemical Structure
2D Structure
2D structure of 1-(4-Chlorophenyl)cyclobutane-d6 Carbonitrile
CAS: 1217114-23-2
CID: 46780994
Formula: C11H10ClN
MW: 197.69
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight197.69
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass197.0878375
Monoisotopic Mass197.0878375
Topological Polar Surface Area23.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity228
Isotope Atom Count6
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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