1,3,5-Cycloheptatriene - ≥95% , CAS No.544-25-2

CAS: 544-25-2 Cat. No.: C135183 Molecular Weight: 92.14 Beilstein Registry Number: 5280 EC Number: 208-866-3

GRADE & PURITY ≥95%

Synonyms

MFCD00004146 | Tropilidene | CHEBI:37519 | Zykloheptatrien | (1Z,3Z,5Z)-cyclohepta-1,3,5-triene | 1H-[7]annulene | EINECS 208-866-3 | FT-0606497 | 1,3,5-CYCLOHEPTATRIENE | W-109559 | Cycloheptatriene [UN2603] [Flammable liquid] | InChI=1/C7H8/c1-2-4-6-7-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Overview

Contains 0.02%-0.15% BHT 

Application：

Cycloheptatriene can be used as a reactant to synthesize: 2-Hydroxyazulene via [2+2] cycloaddition reaction with dichloroketene, and subsequent ring expansion reaction with diazomethane. 7-Alkyl-bicyclo[4.2.1]nona-2,4,7-trienes by cobalt catalyzed [6+2] cycloaddition with terminal alkynes. (3,5-Cycloheptadienyl)diphenylphosphine ligand by reacting with diphenylphosphine.

Specifications

Synonyms

MFCD00004146 | Tropilidene | CHEBI:37519 | Zykloheptatrien | (1Z, 3Z, 5Z)-cyclohepta-1, 3, 5-triene | 1H-[7]annulene | EINECS 208-866-3 | FT-0606497 | 1, 3, 5-CYCLOHEPTATRIENE | W-109559 | Cycloheptatriene [UN2603] [Flammable liquid] | InChI=1/C7H8/c1-2-4-6-7-

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice, FedEx DG Service

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C=CC=CC=C1
• IUPAC Name: cyclohepta-1,3,5-triene
• InChIKey: CHVJITGCYZJHLR-UHFFFAOYSA-N
• INCHI: 1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2
• Isomeric SMILES: C1C=CC=CC=C1
• WGK Germany: 3
• RTECS: GU3675000
• UN Number: 2603
• Packing Group: II
• Molecular Weight: 92.14
• Beilstein: 5280
• Reaxy-Rn: 506066
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506066&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Unsaturated hydrocarbons
      • Subclass Olefins
        • Level5 Cyclic olefins
          • Level6 Cycloalkenes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Unsaturated hydrocarbons
• Subclass: Olefins
• Intermediate Tree Nodes: Cyclic olefins
• Direct Parent: Cycloalkenes
• Alternative Parents: Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cycloalkene - Unsaturated aliphatic hydrocarbon - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond.
• External Descriptors: cycloheptatriene - annulene

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: Soluble in water (0.62 mg/ml at 20 °C), chloroform, ether, ethanol, and benzene.,
• Sensitivity: Heat & Moisture & Air sensitive.
• Refractive Index: 1.52
• Flash Point(°F): 37.4 °F
• Flash Point(°C): 4°C(lit.)
• Boil Point(°C): 116-117°C
• Melt Point(°C): -80°C
• Molecular Weight: 92.140 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 92.0626 Da
• Monoisotopic Mass: 92.0626 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 102.000
• 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. Ruiya Zhou, Juan Liu, Chi Zhou, Xu Zhang.  (2023)  Phototransformation of Lignin-related Compounds in Chromophoric Dissolved Organic Matter Solutions.  WATER RESEARCH,      [PMID:37717330] [10.1016/j.watres.2023.120586]

2. Liying Yang, Xinyu Yang, Jiatai Guo, Zhengyi Yang, Yuhang Du, Qiqi Lu, Guohua Zhong.  (2024)  Invasive plant-derived biochar for sustainable bioremediation of pesticide contaminated soil.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.148689]