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3-BROMO-2-METHYL-BENZOIC ACID METHYL ESTER
- Iupac Name：methyl 3-bromo-2-methylbenzoate
- CAS No.: 99548-54-6
- Molecular Weight：229.07056
- Modify Date.: 2022-11-23 13:08
- Introduction:
3-BROMO-2-METHYL-BENZOIC ACID METHYL ESTER, with the chemical formula C9H9BrO2 and CAS registry number 99548-54-6, is a compound known for its applications in various chemical processes. This white solid, also referred to as Methyl 3-bromo-2-methylbenzoate, is characterized by its bromine and methyl ester functional groups. It is commonly used as a building block in organic synthesis, offering a versatile platform for the introduction of bromine and methyl ester moieties into different molecules. This compound has a molecular weight of 229.07 g/mol and a melting point of approximately 60-62°C. It is important to handle this compound with care, as it may cause irritation to the skin, eyes, and respiratory system. Further research and experimentation are recommended to explore the full potential of 3-BROMO-2-METHYL-BENZOIC ACID METHYL ESTER in various chemical applications.
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1. Names and Identifiers
- 1.1 Name
- 3-BROMO-2-METHYL-BENZOIC ACID METHYL ESTER
- 1.2 Synonyms
3-BroMo-2-Methyl-benzoic acid Methy 3-Bromo-2-methylbenzoic Acid Methyl Ester 3-BROMO-2-METHYL-BENZOIC ACID METHYL ESTER 3-BroMo-o-toluic Acid Methyl Ester Benzoic acid, 3-broMo-2-Methyl-, Methyl ester METHYL 3-BROMO-2-METHYLBENZOATE Methyl 3-Bromo-o-toluate Methyl 3-bromo-o-toluate, 2-Bromo-6-(methoxycarbonyl)toluene
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- 1.3 CAS No.
- 99548-54-6
- 1.4 CID
- 12929135
- 1.5 Molecular Formula
- C9H9BrO2 (isomer)
- 1.6 Inchi
- InChI=1S/C9H9BrO2/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5H,1-2H3
- 1.7 InChIkey
- MKQQTCSBXHAYQL-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1=C(C=CC=C1Br)C(=O)OC
- 1.9 Isomers Smiles
- CC1=C(C=CC=C1Br)C(=O)OC
2. Properties
- 2.1 Density
- 1.434
- 2.1 Melting point
- 29 °C
- 2.1 Boiling point
- 256.264 °C at 760 mmHg
- 2.1 Refractive index
- 1.545
- 2.1 Flash Point
- 108.785 °C
- 2.1 Precise Quality
- 227.97900
- 2.1 PSA
- 26.30000
- 2.1 logP
- 2.54410
- 2.1 Appearance
- white solid
- 2.2 Chemical Properties
- White Solid 3-BROMO-2-METHYL-BENZOIC ACID METHYL ESTERSupplier
3. Safety and Handling
- 3.1 Hazard Declaration
- H302
- 3.1 Caution Statement
- P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Skin irritation, Category 2
Eye irritation, Category 2
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H315 Causes skin irritation H319 Causes serious eye irritation |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. |
| Response | P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
5. Synthesis Route
99548-54-6Total: 11 Synthesis Route
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Literatures:
Lartia, Remy; Allain, Clemence; Bordeau, Guillaume; Schmidt, Falk; Fiorini-Debuisschert, Celine; Charra, Fabrice; Teulade-Fichou, Marie-Paule
Journal of Organic Chemistry, 2008 , vol. 73, # 5 p. 1732 - 1744
Yield: null
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7. Computational chemical data
- Molecular Weight: 229.07056g/mol
- Molecular Formula: C9H9BrO2
- Compound Is Canonicalized: True
- XLogP3-AA: 2.8
- Exact Mass: 227.97859
- Monoisotopic Mass: 227.97859
- Complexity: 170
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 26.3
- Heavy Atom Count: 12
- 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: AAADccBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBAAAABrACAmAIyCIAABACIAiDSCAACAAAkAAQIiAEACOgIJjKANRiAMQAkwAEIq5eIyKCOgAAAEAAQgAAAAAAgACEAAAAAAAAAAA==
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9. Realated Product Infomation
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