Methoxy(benzene-d5) - ≥98 atom% D,≥99% , CAS No.50629-14-6

CAS: 50629-14-6 Cat. No.: M991943 Fórmula: C₆D₅OCH₃ Peso molecular: 113.17 Número EC: 694-146-8 PubChem CID: 12209349

GRADE & PURITY ≥98 atom% D,≥99%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98 atom% D,≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98 atom% D,≥99%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC=C1
• IUPAC Name: 1,2,3,4,5-pentadeuterio-6-methoxybenzene
• InChIKey: RDOXTESZEPMUJZ-VIQYUKPQSA-N
• INCHI: 1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3/i2D,3D,4D,5D,6D
• Isómeros SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])OC)[2H])[2H]
• PubChem CID: 12209349
• Número ONU: 2222
• Peso molecular: 113.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

Propiedades químicas y físicas

• Punto de ebullición (°C): 154℃ (lit.)
• Punto de fusión (°C): -37℃ (lit.)
• Peso molecular: 113.170 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 113.089 Da
• Monoisotopic Mass: 113.089 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 55.400
• Isotope Atom Count: 5
• 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

Preguntas frecuentes

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 ≥99% 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 50629-14-6, the molecular formula is C7H8O, and the molecular weight is 113.17 g/mol. InChIKey RDOXTESZEPMUJZ-VIQYUKPQSA-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.