The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser.
For the best experience on our site, be sure to turn on Javascript in your browser.
This is a demo store. No orders will be fulfilled.
We use cookies to keep things working smoothly and to improve your experience.
Choose what’s okay for you below. See our Cookie Policy .
Accept Cookies
o-Cresol-d₈ - 98 atom% D, 98% (CP), high purity , CAS No.203645-65-2
Basic Description
Synonyms
2-Methylphenol D8 | 6-(methyl-d3)-Phen-2,3,4,5-d4-ol-d | DTXSID90583731 | 1,2,3,4-tetradeuterio-5-deuteriooxy-6-(trideuteriomethyl)benzene | 2-Methylphenol-d8 | J-013249 | o-Cresol-d8, 98 atom % D, 98% (CP) | D98971 | 1-Hydroxy-d-2-methyl-d3-benzene-d4 |
Specifications & Purity
≥98 atom% D,≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenols
Subclass
Cresols
Intermediate Tree Nodes
Not available
Direct Parent
Ortho cresols
Alternative Parents
Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
O-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
1,2,3,4-tetradeuterio-5-deuteriooxy-6-(trideuteriomethyl)benzene
INCHI
InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3/i1D3,2D,3D,4D,5D/hD
InChIKey
QWVGKYWNOKOFNN-IWRLGKISSA-N
Smiles
CC1=CC=CC=C1O
Isomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C([2H])([2H])[2H])O[2H])[2H])[2H]
UN Number
3455
Packing Group
II
Molecular Weight
116.19
Reaxy-Rn
506917
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506917&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Boil Point(°C)
191° C
Melt Point(°C)
32-34° C
Molecular Weight
116.190 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
0
Exact Mass
116.108 Da
Monoisotopic Mass
116.108 Da
Topological Polar Surface Area
20.200 Ų
Heavy Atom Count
8
Formal Charge
0
Complexity
70.800
Isotope Atom Count
8
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Solution Calculators
Molarity Calculator
Determine the necessary mass, volume, or concentration for preparing a solution.
Dilution Calculator
Determine the dilution needed to prepare a stock solution.
Reconstitution Calculator
Shall we send you a message when we have discounts available?
Remind me later
Allow
Thank you! Please check your email inbox to confirm.
Oops! Notifications are disabled.
