o-Xylene-d₁₀ - ≥98 atom% D , CAS No.56004-61-6

CAS: 56004-61-6 Cat. No.: O102277 Molecular Weight: 116.23 EC Number: 259-942-8

GRADE & PURITY ≥98 atom% D

Synonyms

D98588 | 1,2-Dimethylbenzene-d10 | (2H10)-o-Xylene | DTXSID50204576 | o-Xylene-d10, 99 atom % D | o-Xylene D10 | A935669 | 1,2,3,4-tetradeuterio-5,6-bis(trideuteriomethyl)benzene | o-Xylene-d10 | MFCD00037698 | AKOS015888378 | di(?H?)methyl(?H?)benzene |

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

o-Xylene-d10 is a deuterated derivative of o-xylene. It has an isotopic purity of 99atom%D. It participates as an internal standard during the quantification of volatile organic compounds (furan, chloroform, benzene, trichloroethene, toluene and styrene) by vacuum distillation coupled with gas chromatography/mass spectrometry.

Specifications

Synonyms

D98588 | 1, 2-Dimethylbenzene-d10 | (2H10)-o-Xylene | DTXSID50204576 | o-Xylene-d10, 99 atom % D | o-Xylene D10 | A935669 | 1, 2, 3, 4-tetradeuterio-5, 6-bis(trideuteriomethyl)benzene | o-Xylene-d10 | MFCD00037698 | AKOS015888378 | di(?H?)methyl(?H?)benzene |

Specifications & Purity

≥98 atom% D

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98 atom% D

Names and Identifiers

• Pubchem Sid: 504756095
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756095
• Canonical Smiles: CC1=CC=CC=C1C
• IUPAC Name: 1,2,3,4-tetradeuterio-5,6-bis(trideuteriomethyl)benzene
• InChIKey: CTQNGGLPUBDAKN-ZGYYUIRESA-N
• INCHI: 1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3/i1D3,2D3,3D,4D,5D,6D
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])[2H])[2H]
• WGK Germany: 2
• Alternate CAS: 95-47-6(Unlabeled)
• UN Number: 1307
• Molecular Weight: 116.23
• Reaxy-Rn: 1815558
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1815558&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Xylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: o-Xylenes
• Alternative Parents: Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-xylene - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive；light sensitive
• Refractive Index: 1.5016
• Flash Point(°F): 89.6 °F
• Flash Point(°C): 32°C
• Boil Point(°C): 142°C
• Melt Point(°C): -25 °C
• Molecular Weight: 116.230 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 116.141 Da
• Monoisotopic Mass: 116.141 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 56.400
• Isotope Atom Count: 10
• 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