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3,5-Dimethyl-4-hydroxybenzonitrile-d8

CAT: 0804-HY-W702209-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W702209-01Size:10 mg
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Description
3,5-Dimethyl-4-hydroxybenzonitrile-d8 is the deuterium labeled 4-Hydroxy-3,5-dimethylbenzonitrile.
CAS Number
1142096-16-9
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Smiles
[2H]C1=C(C#N)C([2H])=C(C([2H])([2H])[2H])C(O)=C1C([2H])([2H])[2H]
Molecular Formula
C9HD8NO
Molecular Weight
155.22
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

3,5-Dimethyl-4-hydroxybenzonitrile-d8
CAS Number1142096-16-9
PubChem CID57661757
IUPAC Name2,6-dideuterio-4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile
Molecular FormulaC9H9NO
Molecular Weight155.22
XLogP1.1
Topological Polar Surface Area44
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity169
SMILES
[2H]C1=C(C(=C(C(=C1C([2H])([2H])[2H])O)C([2H])([2H])[2H])[2H])C#N
InChI
InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3/i1D3,2D3,3D,4D
InChIKey
WFYGXOWFEIOHCZ-PIODKIDGSA-N
Chemical Structure
2D Structure
2D structure of 3,5-Dimethyl-4-hydroxybenzonitrile-d8
CAS: 1142096-16-9
CID: 57661757
Formula: C9H9NO
MW: 155.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight155.22
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass155.118627878
Monoisotopic Mass155.118627878
Topological Polar Surface Area44 Ų
Heavy Atom Count11
Formal Charge0
Complexity169
Isotope Atom Count8
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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MBS6053011-013,5-Dimethyl-4-hydroxybenzonitrile-d8
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427381-013,5-Difluoro-4-hydroxybenzonitrile
OR17010-013,5-Dichloro-4-hydroxybenzonitrile
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PC1002031-013,4-Difluoro-5-hydroxybenzonitrile
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