Benzene-d6 - ≥99.6 atom% D, contains 0.03 % (v/v) TMS , CAS No.1076-43-3

CAS: 1076-43-3 Cat. No.: B100913 분자식: C₆D₆ 분자량: 84.15 Beilstein Registry Number: 1905426 EC 번호: 214-061-8

등급 & 순도 ≥99.6 atom% D, contains 0.03 % (v/v) TMS

Synonyms

Hexadeuterobenzene | Perdeuterobenzene | Benzene D6

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

개요

Benzene-d6 (C6D6) is deuterated benzene.

application：

Benzene-d6 (C6D6) may be used in the following:

Synthesis of isotopically labeled samples.

As a 1H and 13C-NMR solvent.

In the internal calibration of benzene stock solution.

사양

동의어

Hexadeuterobenzene | Perdeuterobenzene | Benzene D6

사양 및 순도

≥99.6 atom% D, contains 0.03 % (v/v) TMS

보관 조건

Protected from light,Room temperature,Argon charged

배송

Normal

순수함

≥99.6 atom% D

이름과 식별자

Pubchem Sid

504754633

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754633

정식 스마일

C1=CC=CC=C1

IUPAC Name

1,2,3,4,5,6-hexadeuteriobenzene

InChIKey

UHOVQNZJYSORNB-MZWXYZOWSA-N

INCHI

1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D

이성체 SMILES

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

WGK 독일

3

대체 CAS

71-43-2（Unlabeled）

UN 번호

1114

포장 그룹

II

분자량

84.15

Beilstein

1905426

Reaxy-Rn

969212

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969212&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• 감도: Moisture sensitive；Light sensitive
• 굴절률: 1.497
• 발화점(°F): 53.6℉
• 발화점(°C): -11℃
• 끓는점(°C): 79.1°C
• 녹는점(°C): 6.8°C
• 분자량: 84.150 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 84.0846 Da
• Monoisotopic Mass: 84.0846 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 15.500
• 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