o-Cresol-d₈ - ≥98 atom% D,≥98% , CAS No.203645-65-2

CAS: 203645-65-2 Cat. No.: O472127 분자식: C₇D₈O 분자량: 116.19 EC 번호: 687-223-2

GRADE & PURITY ≥98 atom% D,≥98%

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 |

Storage

Room temperature

Specifications

동의어

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 |

사양 및 순도

≥98 atom% D,≥98%

보관 조건

Room temperature

순수함

≥98 atom% D,≥98%

이름과 식별자

정식 스마일

CC1=CC=CC=C1O

IUPAC Name

1,2,3,4-tetradeuterio-5-deuteriooxy-6-(trideuteriomethyl)benzene

InChIKey

QWVGKYWNOKOFNN-IWRLGKISSA-N

INCHI

1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3/i1D3,2D,3D,4D,5D/hD

이성체 SMILES

[2H]C1=C(C(=C(C(=C1[2H])C([2H])([2H])[2H])O[2H])[2H])[2H]

UN 번호

3455

포장 그룹

II

분자량

116.19

Reaxy-Rn

506917

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506917&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 끓는점(°C): 191° C
• 녹는점(°C): 32-34° C
• 분자량: 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

자주 묻는 질문

What is the purity of this product?

This product is isotopically enriched to ≥98 atom% deuterium. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 203645-65-2, the molecular formula is C7D8O, and the molecular weight is 116.19 g/mol. InChIKey QWVGKYWNOKOFNN-IWRLGKISSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.