2-Chlorostyrene - ≥97%, stabilized with 100ppm p-tert-butyl catechol , CAS No.2039-87-4

CAS: 2039-87-4 Cat. No.: C492343 Molecular Weight: 138.59 Beilstein Registry Number: 2038863 EC Number: 218-026-8

GRADE & PURITY ≥97%, stabilized with 100ppm p-tert-butyl catechol

Synonyms

1-Chloro-2-vinylbenzene | 1-chloro-2-vinyl-benzene | SCHEMBL15848 | 1-chloro-2-ethenylbenzene | O-CHLOROSTYRENE [HSDB] | CCRIS 4598 | MFCD00000567 | 2-Chlorostyrene, 97%, contains 0.1% hydroquinone as stabilizer | HSDB 3450 | Z957339910 | ZA43R4Q315 | FT-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1-Chloro-2-vinylbenzene | 1-chloro-2-vinyl-benzene | SCHEMBL15848 | 1-chloro-2-ethenylbenzene | O-CHLOROSTYRENE [HSDB] | CCRIS 4598 | MFCD00000567 | 2-Chlorostyrene, 97%, contains 0.1% hydroquinone as stabilizer | HSDB 3450 | Z957339910 | ZA43R4Q315 | FT-

Specifications & Purity

≥97%, stabilized with 100ppm p-tert-butyl catechol

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488182042
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182042
• Canonical Smiles: C=CC1=CC=CC=C1Cl
• IUPAC Name: 1-chloro-2-ethenylbenzene
• InChIKey: ISRGONDNXBCDBM-UHFFFAOYSA-N
• INCHI: 1S/C8H7Cl/c1-2-7-5-3-4-6-8(7)9/h2-6H,1H2
• Isomeric SMILES: C=CC1=CC=CC=C1Cl
• WGK Germany: 3
• RTECS: WL4160000
• UN Number: 1993
• Packing Group: I
• Molecular Weight: 138.59
• Beilstein: 2038863
• Reaxy-Rn: 2038863
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2038863&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Chlorobenzenes Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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

Associated Targets(Human)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: Heat sensitive; Sensitive to light
• Refractive Index: 1.565
• Flash Point(°F): 58°C
• Flash Point(°C): 58°C
• Boil Point(°C): 187°C
• Melt Point(°C): -63°C
• Molecular Weight: 138.590 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 138.024 Da
• Monoisotopic Mass: 138.024 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 98.700
• 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. Xiaoying Feng, Yixin Kuang, Suxin Zhou, Juan Zheng, Gangfeng Ouyang.  (2023)  New insights into the effects of isomeric chlorine substitution on microstructures and enrichment capacities of functionalized polystyrene nanospheres.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.146887]

2. Xingcong Zhang, Hao Zhang, Guanghui Guo, Qingdi Sun, Xiaohui He, Hongbing Ji.  (2023)  Phosphorus-Doped Carbon-Supported Rh Nanoparticles for the Hydroformylation of Styrene with High Regioselectivity.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.2c04328]

3. Jiale Mao, Shuang Wang, Qingyun Shi, Yonghong Cheng, Yu Chen.  (2022)  Excellent Vacuum Pulsed Flashover Characteristics Achieved in Dielectric Insulators Functionalized by Electronegative Halogen–Phenyl and Naphthyl Groups.  LANGMUIR,      [PMID:35313108] [10.1021/acs.langmuir.2c00228]

4. Yi Yu, Meng Wang, Ying Wu, Hongxia Xi.  (2024)  In situ metallization of 2D COFs with acid/base site synergistic effects for boosting one-pot CO2 conversion.  Journal of Materials Chemistry A,  12  (32): (21398-21405).  [PMID:] [10.1039/D4TA03530E]