Ethyl 2-bromo-(4-bromophenyl)acetate - ≥95% , CAS No.77143-76-1

CAS: 77143-76-1 Cat. No.: B300849 Molecular Weight: 321.98 EC Number: 625-947-2

GRADE & PURITY ≥95%

Synonyms

AKOS015915448 | Ethyl ^a,4-dibromophenylacetate | alpha,4-Dibromophenylacetic acid ethyl ester | Ethyl alpha-Bromo-4-bromophenylacetate | ethyl 2-bromanyl-2-(4-bromophenyl)ethanoate | bromo-(4-bromo-phenyl)-acetic acid ethyl ester | ethyl bromo(4-bromophe

Storage

Room temperature

Shipped In

Normal

Overview

It is employed as intermediate for pharmaceutical.

Specifications

Synonyms

AKOS015915448 | Ethyl ^a, 4-dibromophenylacetate | alpha, 4-Dibromophenylacetic acid ethyl ester | Ethyl alpha-Bromo-4-bromophenylacetate | ethyl 2-bromanyl-2-(4-bromophenyl)ethanoate | bromo-(4-bromo-phenyl)-acetic acid ethyl ester | ethyl bromo(4-bromophe

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C1=CC=C(C=C1)Br)Br
• IUPAC Name: ethyl 2-bromo-2-(4-bromophenyl)acetate
• InChIKey: PPRAWWBOUOBAON-UHFFFAOYSA-N
• INCHI: 1S/C10H10Br2O2/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6,9H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C(C1=CC=C(C=C1)Br)Br
• Molecular Weight: 321.98
• Reaxy-Rn: 2616735
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2616735&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Alpha-halocarboxylic acid derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl bromide - Aryl halide - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl bromide - Organohalogen compound - Carbonyl group - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• 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: Slightly soluble in water.
• Refractive Index: 1.5710 (lit.)
• Flash Point(°F): >230°F
• Flash Point(°C): >110℃
• Boil Point(°C): 140 °C/5 mmHg (lit.)
• Molecular Weight: 321.990 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 321.903 Da
• Monoisotopic Mass: 319.905 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 189.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1