Ethyl cis-3-Bromoacrylate - ≥98% , CAS No.31930-34-4

CAS: 31930-34-4 Cat. No.: E156471 Molecular Weight: 179.01 Beilstein Registry Number: 1902820 EC Number: 626-922-9

GRADE & PURITY ≥98%

Synonyms

Ethyl cis-3-bromoacrylate, >=99.0% (GC) | InChI=1/C5H7BrO2/c1-2-8-5(7)3-4-6/h3-4H,2H2,1H3/b4-3 | ethyl (Z)-3-bromoprop-2-enoate | EN300-6497999 | AKOS015950751 | cis-3-Bromoacrylic Acid Ethyl Ester | ethyl (2Z)-3-bromoacrylate | T70763 | B2362 | Ethylcis-

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Ethyl cis-3-bromoacrylate, >=99.0% (GC) | InChI=1/C5H7BrO2/c1-2-8-5(7)3-4-6/h3-4H, 2H2, 1H3/b4-3 | ethyl (Z)-3-bromoprop-2-enoate | EN300-6497999 | AKOS015950751 | cis-3-Bromoacrylic Acid Ethyl Ester | ethyl (2Z)-3-bromoacrylate | T70763 | B2362 | Ethylcis-

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C=CBr
• IUPAC Name: ethyl (Z)-3-bromoprop-2-enoate
• InChIKey: UJTJVQIYRQALIK-ARJAWSKDSA-N
• INCHI: 1S/C5H7BrO2/c1-2-8-5(7)3-4-6/h3-4H,2H2,1H3/b4-3-
• Isomeric SMILES: CCOC(=O)/C=C\Br
• WGK Germany: 3
• Molecular Weight: 179.01
• Beilstein: 1902820
• Reaxy-Rn: 5239573
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5239573&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Acrylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Acrylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acrylic acids and derivatives
• Alternative Parents: Vinylogous halides Enoate esters Vinyl bromides Monocarboxylic acids and derivatives Bromoalkenes Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acrylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous halide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Vinyl bromide - Vinyl halide - Bromoalkene - Haloalkene - Carbonyl group - Organooxygen compound - Organobromide - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof.
• 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: Soluble in Methanol
• Sensitivity: Air Sensitive,Heat Sensitive
• Refractive Index: 1.48
• Flash Point(°C): 59 °C
• Boil Point(°C): 67°C/10mmHg(lit.)
• Molecular Weight: 179.010 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 177.963 Da
• Monoisotopic Mass: 177.963 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 98.600
• 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