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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