Bicyclo[2.2.1]hepta-2,5-diene - ≥98% , CAS No.121-46-0

CAS: 121-46-0 Cat. No.: B131574 Molecular Weight: 92.14 Beilstein Registry Number: 506224 EC Number: 204-472-0

GRADE & PURITY ≥98%

Synonyms

N0346 | 3,6-Methano-1,4-cyclohexadiene | (1S,4S)-BICYCLO[2.2.1]HEPTA-2,5-DIENE | bicyclo[2.2.1]hepta-2,5-diene,(Norbornadiene) | Bicyclo[2.2.1]hepta-2,5-diene, 98% | InChI=1/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H | NBD | AI3-24887 | NSC167540 | NSC-167540 |

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

Intermediate in prostaglandin synthesis.

Specifications

Synonyms

N0346 | 3, 6-Methano-1, 4-cyclohexadiene | (1S, 4S)-BICYCLO[2.2.1]HEPTA-2, 5-DIENE | bicyclo[2.2.1]hepta-2, 5-diene, (Norbornadiene) | Bicyclo[2.2.1]hepta-2, 5-diene, 98% | InChI=1/C7H8/c1-2-7-4-3-6(1)5-7/h1-4, 6-7H, 5H | NBD | AI3-24887 | NSC167540 | NSC-167540 |

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751688
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751688
• Canonical Smiles: C1C2C=CC1C=C2
• IUPAC Name: bicyclo[2.2.1]hepta-2,5-diene
• InChIKey: SJYNFBVQFBRSIB-UHFFFAOYSA-N
• INCHI: 1S/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H2
• Isomeric SMILES: C1C2C=CC1C=C2
• WGK Germany: 2
• RTECS: RB6535000
• UN Number: 2251
• Packing Group: II
• Molecular Weight: 92.14
• Beilstein: 506224
• Reaxy-Rn: 506224
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506224&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Polycyclic hydrocarbons

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Polycyclic hydrocarbons
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Polycyclic hydrocarbons
• Alternative Parents: Cyclic olefins Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Polycyclic hydrocarbon - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.
• 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: Immiscible with water.
• Sensitivity: Air sensitive
• Refractive Index: 1.47
• Flash Point(°F): -5.8 °F
• Flash Point(°C): -19°C
• Boil Point(°C): 90°C
• Melt Point(°C): -20°C
• Molecular Weight: 92.140 g/mol
• XLogP3: 2.100
• 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: 103.000
• 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. Dafu Cao, Fei Yang, Weibing Sheng, Yufeng Zhou, Xixing Zhou, Yaguang Lu, Fengmin Nie, Nanwen Li, Li Pan, Yuesheng Li.  (2021)  Polynorbornene-based anion exchange membranes with hydrophobic large steric hindrance arylene substituent.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2021.119938]