Toluene-α, α, α-d₃ - ≥99 atom% D , CAS No.1124-18-1

CAS: 1124-18-1 Cat. No.: T474119 분자식: C₇H₅D₃ 분자량: 95.16 EC 번호: 664-088-8

GRADE & PURITY ≥99 atom% D

Synonyms

C6H5CD3 | Toluene-d3 | trideuterotoluol | trideuteriomethylbenzene | J-002770 | Benzene, methyl-d3- | Methyl-d3-benzene | YXFVVABEGXRONW-FIBGUPNXSA-N | Benzene, trideureromethyl- | Toluene- alpha , alpha , alpha -d3 | Toluene(methyl-d3) | Toluene-alpha, a

Storage

Room temperature

Specifications

동의어

C6H5CD3 | Toluene-d3 | trideuterotoluol | trideuteriomethylbenzene | J-002770 | Benzene, methyl-d3- | Methyl-d3-benzene | YXFVVABEGXRONW-FIBGUPNXSA-N | Benzene, trideureromethyl- | Toluene- alpha , alpha , alpha -d3 | Toluene(methyl-d3) | Toluene-alpha, a

사양 및 순도

≥99 atom% D

보관 조건

Room temperature

순수함

≥99 atom% D

이름과 식별자

• 정식 스마일: CC1=CC=CC=C1
• IUPAC Name: trideuteriomethylbenzene
• InChIKey: YXFVVABEGXRONW-FIBGUPNXSA-N
• INCHI: 1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i1D3
• 이성체 SMILES: [2H]C([2H])([2H])C1=CC=CC=C1
• UN 번호: 1294
• 포장 그룹: II
• 분자량: 95.16
• Reaxy-Rn: 635760
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635760&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• 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): 110° C (lit.)
• 녹는점(°C): -93° C (lit.)
• 분자량: 95.160 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 95.0814 Da
• Monoisotopic Mass: 95.0814 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 42.000
• Isotope Atom Count: 3
• 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