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2,6-Dimethylphenol-d9 (Major)

CAT: 0572-TRC-D465857-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D465857-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1021325-40-5
Synonyms
2,6-Xylenol-d9; 1-Hydroxy-2,6-dimethylbenzene-d9; 2,6-Dimethylphenol-d9; NSC 2123-d9
Hazard Statement
Toxic if swallowed; UN number: UN2261; Packing Group: II
Purity
>95% (HPLC)
Smiles
[2H]C1=C([2H])C(C([2H])([2H])[2H])=C(O)C(C([2H])([2H])[2H])=C1[2H]
Molecular Formula
C8HD9O
Molecular Weight
131.22
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2,6-Dimethylphenol-d9 (Major)

See also: 2,6-Dimethylphenol (annotation moved to); Phenol, 2,6-dimethyl-, homopolymer (annotation moved to).

CAS Number1021325-40-5
PubChem CID57661760
IUPAC Name3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenol
Molecular FormulaC8H10O
Molecular Weight131.22
XLogP2.4
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity80
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C([2H])([2H])[2H])O)C([2H])([2H])[2H])[2H]
InChI
InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3/i1D3,2D3,3D,4D,5D
InChIKey
NXXYKOUNUYWIHA-XVGWXEQOSA-N
Chemical Structure
2D Structure
2D structure of 2,6-Dimethylphenol-d9 (Major)
CAS: 1021325-40-5
CID: 57661760
Formula: C8H10O
MW: 131.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight131.22
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass131.129655652
Monoisotopic Mass131.129655652
Topological Polar Surface Area20.2 Ų
Heavy Atom Count9
Formal Charge0
Complexity80.6
Isotope Atom Count9
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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