1-(2-Chlorophenyl)-2-nitroethylene - ≥98% , CAS No.3156-34-1

CAS: 3156-34-1 Cat. No.: C189105 Molecular Weight: 183.59 EC Number: 625-815-4

GRADE & PURITY ≥98%

Synonyms

2-Chloro-.beta.-nitrostyrene | Benzene,1-chloro-2-(2-nitroethenyl)- | A820907 | AKOS015912449 | EC 206-566-7 | NSC4779 | fluorinertr(fc-72) | 1-(2-Chlorophenyl)-2-nitroethylene | 2-chloro-2'-Nitrostyrene | Benzene, 1-chloro-2-[(E)-2-nitroethenyl]- | DTXSI

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Chloro-.beta.-nitrostyrene | Benzene, 1-chloro-2-(2-nitroethenyl)- | A820907 | AKOS015912449 | EC 206-566-7 | NSC4779 | fluorinertr(fc-72) | 1-(2-Chlorophenyl)-2-nitroethylene | 2-chloro-2'-Nitrostyrene | Benzene, 1-chloro-2-[(E)-2-nitroethenyl]- | DTXSI

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195479
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195479
• Canonical Smiles: C1=CC=C(C(=C1)C=C[N+](=O)[O-])Cl
• IUPAC Name: 1-chloro-2-[(E)-2-nitroethenyl]benzene
• InChIKey: QHKJTRDWAZGBLR-AATRIKPKSA-N
• INCHI: 1S/C8H6ClNO2/c9-8-4-2-1-3-7(8)5-6-10(11)12/h1-6H/b6-5+
• Isomeric SMILES: C1=CC=C(C(=C1)/C=C/[N+](=O)[O-])Cl
• WGK Germany: 2
• Molecular Weight: 183.59
• Reaxy-Rn: 2328095
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2328095&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 C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Melt Point(°C): 45-49 °C
• Molecular Weight: 183.590 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 183.009 Da
• Monoisotopic Mass: 183.009 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 188.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1