1,2-Diethylbenzene - technical grade, ≥92% , CAS No.135-01-3

CAS: 135-01-3 Cat. No.: D130062 Molecular Weight: 134.22 Beilstein Registry Number: 1904392 EC Number: 205-170-1

GRADE & PURITY Technical grade, ≥92%

Synonyms

1,2-Diethylbenzene, technical grade, 92% | Tox21_303467 | LS-13808 | BIDD:ER0356 | EC 246-874-9 | InChI=1/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H | DSSTox_RID_78595 | 1,2-DIETHYLBENZENE [HSDB] | Diethylbenzene [UN2049] [Flammable liquid] | NCGC00

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

1, 2-Diethylbenzene, technical grade, 92% | Tox21_303467 | LS-13808 | BIDD:ER0356 | EC 246-874-9 | InChI=1/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H, 3-4H2, 1-2H | DSSTox_RID_78595 | 1, 2-DIETHYLBENZENE [HSDB] | Diethylbenzene [UN2049] [Flammable liquid] | NCGC00

Specifications & Purity

technical grade, ≥92%

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Technical grade

Purity

≥92%

Names and Identifiers

• Pubchem Sid: 488180852
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180852
• Canonical Smiles: CCC1=CC=CC=C1CC
• IUPAC Name: 1,2-diethylbenzene
• InChIKey: KVNYFPKFSJIPBJ-UHFFFAOYSA-N
• INCHI: 1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3
• Isomeric SMILES: CCC1=CC=CC=C1CC
• WGK Germany: 2
• RTECS: CZ5640000
• UN Number: 2049
• Packing Group: III
• Molecular Weight: 134.22
• Beilstein: 1904392
• Reaxy-Rn: 1904392
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1904392&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Miscible with alcohol, benzene and carbon tetrachloride. Immiscible with water.
• Sensitivity: heat sensitive
• Refractive Index: 1.505
• Flash Point(°F): 267.8℉
• Flash Point(°C): 131℃
• Boil Point(°C): 183°C
• Melt Point(°C): -31°C
• Molecular Weight: 134.220 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 134.11 Da
• Monoisotopic Mass: 134.11 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 74.000
• Isotope Atom Count: 0
• 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

References

1. Ziqi Sun, Meiling Qi.  (2023)  End-modification of poly(ether-carbonate) copolymer by adamantane cages: An effective approach for improving the selectivity of gas chromatographic stationary phases.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:36990034] [10.1016/j.chroma.2023.463940]

2. Ziqi Sun, Meiling Qi.  (2022)  High separation performance of carbon dioxide-based poly(ether-carbonate) copolymer for gas chromatographic analyses.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:36166885] [10.1016/j.chroma.2022.463493]

3. Xue Xiong, Meiling Qi.  (2020)  A novel column fabrication approach for capillary gas chromatography via a cross-linked organogel network with high stability and inertness.  NEW JOURNAL OF CHEMISTRY,  44  (25): (10621-10627).  [PMID:] [10.1039/D0NJ02185G]