Ethyl 2-Bromobenzoate - ≥98%(GC) , CAS No.6091-64-1

CAS: 6091-64-1 Cat. No.: E156198 Molecular Weight: 229.07 Beilstein Registry Number: 9(4)1012 EC Number: 228-034-3

GRADE & PURITY ≥98%(GC)

Synonyms

B1514 | 2-Bromobenzoic acid, ethyl ester | EINECS 228-034-3 | AKOS008948012 | NSC10122 | NSC-10122 | SY004041 | 2-Bromobezoic acid, ethyl ester | MFCD00015443 | Ethyl 2-bromobenzoate | ethyl o-bromobenzoate | SCHEMBL408906 | Ethyl 2-bromobenzoate, 98% | e

Storage

Room temperature

Shipped In

Normal

Overview

Ethyl 2-bromobenzoate is an halobenzoic acid ethyl ester. Silylation and hydrolysis of ethyl 2-bromobenzoate has been reported.

Specifications

Synonyms

B1514 | 2-Bromobenzoic acid, ethyl ester | EINECS 228-034-3 | AKOS008948012 | NSC10122 | NSC-10122 | SY004041 | 2-Bromobezoic acid, ethyl ester | MFCD00015443 | Ethyl 2-bromobenzoate | ethyl o-bromobenzoate | SCHEMBL408906 | Ethyl 2-bromobenzoate, 98% | e

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488185825
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185825
• Canonical Smiles: CCOC(=O)C1=CC=CC=C1Br
• IUPAC Name: ethyl 2-bromobenzoate
• InChIKey: BIHHBTVQFPVSTE-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC=CC=C1Br
• WGK Germany: 3
• Molecular Weight: 229.07
• Beilstein: 9(4)1012
• Reaxy-Rn: 2207360
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2207360&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 2-halobenzoic acids and derivatives Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous halides Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Vinylogous halide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

• Refractive Index: 1.544
• Flash Point(°F): 230°F
• Flash Point(°C): >110°C
• Boil Point(°C): 117°C/17 mmHg
• Molecular Weight: 229.070 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 227.979 Da
• Monoisotopic Mass: 227.979 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• 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