Dimethyl-d6 phthalate - ≥98 atom% D,≥98% , CAS No.85448-30-2

CAS: 85448-30-2 Cat. No.: D266110 Formule: C₁₀H₄D₆O₄ Poids moléculaire: 200.22

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

Bis(methyl-d3) phthalate | HY-N7106S1 | 1,2-Benzenedicarboxylic acid, di(methyl-d3) ester | A935585 | Dimethyl-d6 phthalate | Dimethyl-d6 phthalate, 98 atom % D | Q63409891 | Dimethyl phthalate-d6 | Dimethyl-d6 phthalate, analytical standard | PHTHALIC AC

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

Bis(methyl-d3) phthalate | HY-N7106S1 | 1,2-Benzenedicarboxylic acid, di(methyl-d3) ester | A935585 | Dimethyl-d6 phthalate | Dimethyl-d6 phthalate, 98 atom % D | Q63409891 | Dimethyl phthalate-d6 | Dimethyl-d6 phthalate, analytical standard | PHTHALIC AC

Spécifications et pureté

≥98 atom% D,≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98 atom% D,≥98%

Noms et identifiants

• Pubchem Sid: 528775896
• Sourires canoniques: COC(=O)C1=CC=CC=C1C(=O)OC
• IUPAC Name: bis(trideuteriomethyl) benzene-1,2-dicarboxylate
• InChIKey: NIQCNGHVCWTJSM-WFGJKAKNSA-N
• INCHI: 1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3/i1D3,2D3
• Isomères SMILES: [2H]C([2H])([2H])OC(=O)C1=CC=CC=C1C(=O)OC([2H])([2H])[2H]
• CAS alternatif: 131-11-3（unlabelled）
• Poids moléculaire: 200.22
• Reaxy-Rn: 1911460
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1911460&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Dicarboxylic acids and derivatives Methyl esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Propriétés chimiques et physiques

• Point d'ébullition (°C): 282 °C (lit.)
• Point de fusion (°C): 2 °C (lit.)
• Poids moléculaire: 200.220 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 200.096 Da
• Monoisotopic Mass: 200.096 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 200.000
• Isotope Atom Count: 6
• 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