1-Phenyl-1-cyclohexene - ≥95%(GC) , CAS No.771-98-2

CAS: 771-98-2 Cat. No.: P134539 Molecular Weight: 158.24 Beilstein Registry Number: 5(4)1557 EC Number: 212-242-6 PubChem CID: 13043

GRADE & PURITY ≥95%(GC)

Synonyms

NSC 403862 | P1302 | 1-Phenylcyclohexene | 1-Phenyl-cyclohexene | DS-12607 | Phenyl cyclohexene | 1-Phenylcyclohex-1-ene | 1-Phenyl-1-cyclohexene, 95% | CHEBI:183287 | trans-1-Phenylcyclohexene | CYCLOHEXENE, 1-PHENYL- | ICCB1_000095 | Q27286630 | 2-Pheny

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

It is used as a pharmaceutical intermediate.

Specifications

Synonyms

NSC 403862 | P1302 | 1-Phenylcyclohexene | 1-Phenyl-cyclohexene | DS-12607 | Phenyl cyclohexene | 1-Phenylcyclohex-1-ene | 1-Phenyl-1-cyclohexene, 95% | CHEBI:183287 | trans-1-Phenylcyclohexene | CYCLOHEXENE, 1-PHENYL- | ICCB1_000095 | Q27286630 | 2-Pheny

Specifications & Purity

≥95%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488181779
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181779
• Canonical Smiles: C1CCC(=CC1)C2=CC=CC=C2
• IUPAC Name: cyclohexen-1-ylbenzene
• InChIKey: WCMSFBRREKZZFL-UHFFFAOYSA-N
• INCHI: 1S/C12H14/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-9H,2,5-6,10H2
• Isomeric SMILES: C1CCC(=CC1)C2=CC=CC=C2
• WGK Germany: 3
• RTECS: GW6600000
• PubChem CID: 13043
• Molecular Weight: 158.24
• Beilstein: 5(4)1557
• Reaxy-Rn: 1905772

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 Cycloalkenes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Aromatic hydrocarbon - Cycloalkene - Cyclic olefin - Unsaturated hydrocarbon - Olefin - 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: Insoluble in water.
• Sensitivity: Air sensitive
• Refractive Index: n20/D 1.57
• Flash Point(°F): 217.4 °F
• Flash Point(°C): 103°C
• Boil Point(°C): 252°C
• Melt Point(°C): -11°C
• Molecular Weight: 158.240 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 158.11 Da
• Monoisotopic Mass: 158.11 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 161.000
• 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