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2- (Methyl-d3) phenol

CAT: 0804-HY-W377440-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W377440-01Size:5 mg
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Description
2- (Methyl-d3) phenol is the deuterium labeled 2- (Methyl) phenol[1].
CAS Number
70837-27-3
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
OC1=C(C=CC=C1)C([2H])([2H])[2H]
Molecular Formula
C7H5D3O
Molecular Weight
111.16
Precautions
P261-P280-P302+P352
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

o-Cresol-d3 (methyl-d3)

See also: Cresol (annotation moved to); 2-Me-phenoxy (annotation moved to); O-Cresol (annotation moved to).

CAS Number70837-27-3
PubChem CID12205454
IUPAC Name2-(trideuteriomethyl)phenol
Molecular FormulaC7H8O
Molecular Weight111.16
XLogP2
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity70
SMILES
[2H]C([2H])([2H])C1=CC=CC=C1O
InChI
InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3/i1D3
InChIKey
QWVGKYWNOKOFNN-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of o-Cresol-d3 (methyl-d3)
CAS: 70837-27-3
CID: 12205454
Formula: C7H8O
MW: 111.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight111.16
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass111.076345112
Monoisotopic Mass111.076345112
Topological Polar Surface Area20.2 Ų
Heavy Atom Count8
Formal Charge0
Complexity70.8
Isotope Atom Count3
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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CS-O-424642-{[METHYL-D3) AMINO]METHYL}PHENOL
CS-O-424863-{[ (METHYL-D3) AMINO]METHYL}PHENOL
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CS-O-422974-{[di (methyl-d3) amino]methyl}phenol
CS-O-424662-{DI[ (METHYL-D3) AMINO]METHYL}PHENOL
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