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3-BROMO-2-METHYL-BENZOIC ACID METHYL ESTER

CAS：99548-54-6
MW:229.07056
MF：C9H9BrO2

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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Names and ldentifier
Properties
Use and Manufacturing
Msds
Computational chemical data
Realated Product Infomation

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

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 InChkey: 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 Appearance: white solid

2.2 Chemical Properties: White Solid 3-BROMO-2-METHYL-BENZOIC ACID METHYL ESTERSupplier

3. Use and Manufacturing

3.1 Description

3-BROMO-2-METHYL-BENZOIC ACID METHYL ESTER, with the chemical formula C9H9BrO2, has the CAS number 99548-54-6. It appears as a solid with a white to off-white color and has no distinct odor. The basic structure of this compound consists of a benzene ring with a bromine atom and a methyl ester group attached to it. 3-BROMO-2-METHYL-BENZOIC ACID METHYL ESTER is sparingly soluble in water. Safety information regarding this chemical is not available.

Applicable Fields

Pharmaceuticals: 3-BROMO-2-METHYL-BENZOIC ACID METHYL ESTER is used in the pharmaceutical industry for various purposes. Its mechanism of action in this field may involve its role as an intermediate in the synthesis of active pharmaceutical ingredients or as a building block for drug molecules.

Chemical Synthesis: This compound can be utilized in chemical synthesis processes. Its purpose in this field may involve its ability to undergo reactions and form new compounds. The mechanism of action in chemical synthesis depends on the specific reaction and desired product.

Storage

Conditions: Store in a cool and dry place.

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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

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5. Synthesis Route

99548-54-6Total: 11 Synthesis Route

76006-33-2 134 Suppliers

99548-54-6 39 Suppliers

118-90-1 206 Suppliers

67-56-1 382 Suppliers

99548-54-6 39 Suppliers

79669-50-4 53 Suppliers

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6. Precursor and Product

precursor:

18107-18-1

21900-48-1

79669-49-1

76006-33-2

67-56-1

118-90-1

product:

93340-09-1

83647-43-2

914220-72-7

102308-43-0

573692-58-7

765948-62-7

765948-78-5

337536-15-9

337536-14-8

90483-95-7

7. Computed Properties

Molecular Weight：229.07056g/mol
Molecular Formula：C₉H₉BrO₂
Compound Is Canonicalized：True
Exact Mass：2.8
XLogP3-AA：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==