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Home> Encyclopedia >Organic Intermediate>Vitamins, Amino Acids and Coenzymes>Pharmaceutical Intermediates
Ethyl 4-bromomethylcinnamate structure
Ethyl 4-bromomethylcinnamate structure

Ethyl 4-bromomethylcinnamate

Iupac Name:ethyl (E)-3-[4-(bromomethyl)phenyl]prop-2-enoate
CAS No.: 60682-98-6
Molecular Weight:269.13
Modify Date.: 2022-11-22 20:36
Introduction:
Ethyl 4-bromomethylcinnamate, with the chemical formula C12H13BrO2 and CAS registry number 60682-98-6, is a compound known for its applications in various chemical processes. This colorless liquid, also referred to as ethyl p-bromomethylcinnamate, is characterized by its bromine and ester functional groups. It is commonly used as an intermediate in the synthesis of pharmaceuticals and organic compounds. Ethyl 4-bromomethylcinnamate offers a versatile platform for the introduction of bromine and ester moieties into different molecules, making it a valuable tool in organic chemistry research and development.
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1. Names and Identifiers
1.1 Name
Ethyl 4-bromomethylcinnamate
1.2 Synonyms

2-PropenoicAcid,3-[4-(Bromomethyl)-Phenyl]-Ethyl 3-(4-Brommethyl)-phenylpropenoic acid ethyl ester 3-(4-Brommethyl)-Phenyl-PropenoicAcid(C12H13BrO2) ethyl 3-(4-bromomethyl)cinnamate Ethyl 4-bromomethylc Ethyl 4-bromomethylcinnamate ETHYL(E)-3-(P-(BROMOMETHYL)PHENYL)ACRYLATE ETHYL-3-(PARA-(BROMOMETHYL)PHENYL)ACRYLATE

1.3 CAS No.
60682-98-6
1.4 CID
12870366
1.5 Molecular Formula
C12H13BrO2 (isomer)
1.6 Inchi
InChI=1S/C12H13BrO2/c1-2-15-12(14)8-7-10-3-5-11(9-13)6-4-10/h3-8H,2,9H2,1H3/b8-7+
1.7 InChIkey
ZIRVAUOPXCOSFU-BQYQJAHWSA-N
1.8 Canonical Smiles
CCOC(=O)C=CC1=CC=C(C=C1)CBr
1.9 Isomers Smiles
CCOC(=O)/C=C/C1=CC=C(C=C1)CBr
2. Properties
2.1 Density
1.370
2.1 Boiling point
348 oC
2.1 Refractive index
1.585
2.1 Flash Point
164 oC
2.1 Precise Quality
268.01000
2.1 PSA
26.30000
2.1 logP
3.15780
3. Use and Manufacturing
3.1 Usage
Ethyl 4-bromomethylcinnamate can be used in the preparation of cinnamamide derivative as 5α-reductase inhibitors. Ethyl 4-bromomethylcinnamateSupplier
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 269.13g/mol
  • Molecular Formula: C12H13BrO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 268.00989
  • Monoisotopic Mass: 268.00989
  • Complexity: 218
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 26.3
  • Heavy Atom Count: 15
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBAAAABTACgmAIyCIAABACIAiDSCAACAAAgAAAIiAAAAOgIJCKAMRCCMAAggAAIqZcAgAAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==
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