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5-Bromo-2-methylbenzoic acid

CAS：79669-49-1
MW:215.046
MF：C8H7BrO2

5-Bromo-2-methylbenzoic acid, with the chemical formula C8H7BrO2 and CAS registry number 79669-49-1, is a compound known for its applications in organic synthesis. This white crystalline solid is characterized by its bromine and carboxylic acid functional groups. It is commonly used as a building block in the synthesis of pharmaceuticals and agrochemicals. 5-Bromo-2-methylbenzoic acid can undergo various chemical reactions, such as esterification and amidation, to introduce different functional groups into the molecule. It is also used as a starting material for the preparation of other compounds, including dyes and pigments. Overall, 5-Bromo-2-methylbenzoic acid plays a crucial role in the development of new chemical entities and has a wide range of applications in the field of organic chemistry.

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Names and ldentifier
Properties
Use and Manufacturing
Msds
NMR Spectrum
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 5-Bromo-2-methylbenzoic acid

1.2 Synonyms: 2,3,4,6-tetrakis-O-triMethylsilyl-D-guluconolactone; 5 - broMine - 2 - Methyl benzoic acid; 5-BROMO-2-METHYLBENZOIC ACID; 5-Bromo-o-toluic Acid; 5-Bromo-o-toluic acid, 4-Bromo-2-carboxytoluene;

1.3 CAS No.: 79669-49-1

1.4 CID: 346004

1.5 EINECS: 1308068-626-2

1.6 Molecular Formula: C8H7BrO2

1.7 Inchi: InChI=1S/C8H7BrO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)

1.8 InChkey: SEENCYZQHCUTSB-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1=C(C=C(C=C1)Br)C(=O)O

1.10 Isomers Smiles: CC1=C(C=C(C=C1)Br)C(=O)O

2. Properties

2.1 Appearance: white or reddish powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: Solid 5-Bromo-2-methylbenzoic acidSupplier

2.4 pKa: 3.48±0.25(Predicted)

3. Use and Manufacturing

3.1 Description

5-Bromo-2-methylbenzoic acid, with the chemical formula C8H7BrO2, has the CAS number 79669-49-1. It appears as a white to off-white crystalline powder with no distinct odor. The basic structure of 5-Bromo-2-methylbenzoic acid consists of a benzene ring with a bromine atom and a carboxylic acid group attached to it. This compound is sparingly soluble in water. Safety information regarding 5-Bromo-2-methylbenzoic acid is not available at the moment.

Applicable Fields

Chemical synthesis: 5-Bromo-2-methylbenzoic acid is commonly used as a building block in organic synthesis. Its purpose in this field involves its ability to serve as a precursor for the synthesis of various compounds. The mechanism of action in chemical synthesis involves the incorporation of 5-Bromo-2-methylbenzoic acid into the desired molecule, allowing for the introduction of specific functional groups or modifications.

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

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. 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. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

6. Synthesis Route

79669-49-1Total: 10 Synthesis Route

87-41-2 191 Suppliers

79669-49-1 148 Suppliers

118-90-1 206 Suppliers

79669-49-1 148 Suppliers

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7. Precursor and Product

precursor:

7697-26-9

7439-89-6

939-83-3

31543-75-6

50670-64-9

7732-18-5

87-41-2

156001-51-3

118-90-1

product:

854633-21-9

79669-50-4

567-61-3

106-38-7

258886-04-3

107650-20-4

578-22-3

90326-54-8

21900-41-4

79670-17-0

8. Computed Properties

Molecular Weight：215.046g/mol
Molecular Formula：C₈H₇BrO₂
Compound Is Canonicalized：True
Exact Mass：2.5
XLogP3-AA：213.96294
Monoisotopic Mass：213.96294
Complexity：158
Rotatable Bond Count：1
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：37.3
Heavy Atom Count：：11
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：AAADcYBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABrACAmAAyCIAAAgCIAiDSCAACAAAkAAQIiAEACOgIJjKAFRCAcQAkwAEIm5eIyKCOggAAEAAQAAAEAAAgACAAAAAAAAAAAA==

9. Toltal 139 Suppliers View more

Hangzhou Dingyan Chem Co.,Ltd

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Tel: Update Time:2024/11/15

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5-Bromo-2-methylbenzoic acid Low price and high purity

Weifang Xingbei International Trade Co., Ltd

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5-Bromo-2-methylbenzoic acid CAS 79669-49-1

Wuhan Fortuna Chemical Co., Ltd.

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Tel: Update Time:2024/08/08

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Factory Supply 5-Bromo-2-Methylbenzoic Acid

Amitychem Corporation

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Tel: Update Time:2023/06/28

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Wuhan Circle Star Chem-medical Technology Co.,Ltd

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Tel: Update Time:2024/11/15

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10. Related Questions

: What are the applications of 5-Bromo-2-methylbenzoic acid?5-Bromo-2-methylbenzoic acid, also known as 5-Bromo-2-methylbenzoic acid, is a grayish-white solid at room temperature and pressure. It is commonly used as an organic synthesis and pharmaceutical chem..; What is 5-Bromo-2-methylbenzoic acid and is its yield high? 5-Bromo-2-methylbenzoic acid is a pharmaceutical intermediate that has proven to be effective in treating various medications. It holds significant importance for individuals with high blood sugar or..; What is the synthesis and application of 5-Bromo-2-methylbenzoic acid?Background and Overview[1] 5-Bromo-2-methylbenzoic acid is a pharmaceutical intermediate that can be obtained by brominating 2-methylbenzoic acid. It has been reported in the literature that it can be..; What is the chemical structure and properties of 5-Bromo-2-methylbenzoic acid?[Background and Overview][1][2] 5-Bromo-2-methylbenzoic acid CAS number 79669-49-1, chemical formula C8H7BrO2N, molecular weight 215.04400, Chinese alias: 5-bromo-2-methylbenzoic acid; 5-bromo-2-methy..

11. Realated Product Infomation