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5-BROMO-2-METHYL-3-NITROPHENYL METHYLCARBOXYLATE
- Iupac Name：methyl 5-bromo-2-methyl-3-nitrobenzoate
- CAS No.: 220514-28-3
- Molecular Weight：274.07
- Modify Date.: 2022-11-22 15:54
- Introduction:
5-BROMO-2-METHYL-3-NITROPHENYL METHYLCARBOXYLATE, with the chemical formula C10H10BrNO4 and CAS registry number 220514-28-3, is a compound known for its potential applications in various fields. This compound is characterized by the presence of a bromine, methyl, nitro, and carboxylate functional groups. It is commonly used as a building block in organic synthesis, offering a versatile platform for the introduction of bromine, methyl, nitro, and carboxylate moieties into different molecules. The compound's unique structure and properties make it a valuable tool for researchers and scientists working in the field of medicinal chemistry, drug discovery, and material science. Further studies are being conducted to explore its potential applications in the development of new drugs, agrochemicals, and advanced materials.
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1. Names and Identifiers
- 1.1 Name
- 5-BROMO-2-METHYL-3-NITROPHENYL METHYLCARBOXYLATE
- 1.2 Synonyms
2-Methyl-5-BroMo-3-nitrobenzoicacidMethylester 5-Bromo-2-methyl-3-nitrobenzoic Acid Methyl Ester 5-broMo-2-Methyl-3-nitrophenyl acetate 5-BROMO-2-METHYL-3-NITROPHENYL METHYLCARBOXYLATE Benzoic acid, 5-broMo-2-Methyl-3-nitro-, Methyl ester Methyl 5-Bromo-2-methyl-3-nitrobenzoate Methyl 5-bromo-2-methyl-3-nitrobenzoate
- 1.3 CAS No.
- 220514-28-3
- 1.4 CID
- 24727998
- 1.5 EINECS(EC#)
- 1533716-785-6
- 1.6 Molecular Formula
- C9H8BrNO4 (isomer)
- 1.7 Inchi
- InChI=1S/C9H8BrNO4/c1-5-7(9(12)15-2)3-6(10)4-8(5)11(13)14/h3-4H,1-2H3
- 1.8 InChIkey
- UPBDNPCJIJAMPI-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC1=C(C=C(C=C1[N+](=O)[O-])Br)C(=O)OC
- 1.10 Isomers Smiles
- CC1=C(C=C(C=C1[N+](=O)[O-])Br)C(=O)OC
2. Properties
- 2.1 Density
- 1.597
- 2.1 Melting point
- 51.0 to 55.0 deg-C
- 2.1 Boiling point
- 329.563°C at 760 mmHg
- 2.1 Refractive index
- 1.58
- 2.1 Flash Point
- 153.114°C
- 2.1 Precise Quality
- 272.96400
- 2.1 PSA
- 72.12000
- 2.1 logP
- 2.97550
- 2.1 Appearance
- White to Light yellow powder to crystal
3. 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
4. Synthesis Route
220514-28-3Total: 4 Synthesis Route
6. Computational chemical data
- Molecular Weight: 274.07g/mol
- Molecular Formula: C9H8BrNO4
- Compound Is Canonicalized: True
- XLogP3-AA: 2.7
- Exact Mass: 272.96367
- Monoisotopic Mass: 272.96367
- Complexity: 265
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 72.1
- Heavy Atom Count: 15
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccByOAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgBEAAABrAiBmAIyyIAQRACJAiTSSwCCAAAkAgQgiAEAbOoIJjKAtZmAMQBkwAEI65e8yKCOggAAUAESAAAEAACgAiQAAAAAAAAAAA==
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