3D Mol Similar

5-Bromo-2-methylbenzoic acid

: Iupac Name：5-bromo-2-methylbenzoic acid; CAS No.: 79669-49-1; Molecular Weight：215.046; Modify Date.: 2022-11-23 23:17; Introduction:
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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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(EC#): 1308068-626-2

1.6 Molecular Formula: C8H7BrO2 (isomer)

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 InChIkey: 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 Density: 1.599

2.1 Melting point: 170 oC

2.1 Boiling point: 319.4 °C at 760 mmHg

2.1 Refractive index: 1.595

2.1 Flash Point: 147 °C

2.1 Precise Quality: 213.96300

2.1 PSA: 37.30000

2.1 logP: 2.45570

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. Safety and Handling

3.1 Hazard Codes: Xi; Xn

3.1 Risk Statements: R22

3.1 Safety Statements: 26

3.1 Packing Group: Ⅲ

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H302-H315-H319-H335

3.1 RIDADR: UN 2811 6.1/PG 3

3.1 Caution Statement: P261-P305 + P351 + P338

3.1 WGK Germany: 3

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

Literatures:
Justus Liebigs Annalen der Chemie, , vol. 239, p. 84 Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, , vol. 106, p. 949
Yield: null

118-90-1 206 Suppliers

79669-49-1 148 Suppliers

Literatures:
HADIDA RUAH, SARA S.; Miller, Mark; Zhou, Jinglan; Bear, Brian; Grootenhuis, Peter Patent: US2009/143381 A1, 2009 ; Location in patent: Page/Page column 55 ;
Yield: ~19%

939-83-3 42 Suppliers

79669-49-1 148 Suppliers

Literatures:
Justus Liebigs Annalen der Chemie, , vol. 546, p. 277,291
Yield: null

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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

1030825-20-7

220514-28-3

567-61-3

99548-54-6

578-22-3

90326-54-8

21900-41-4

612833-45-1

79669-50-4

1132832-75-7

19725-82-7

1000342-11-9

359629-91-7

333361-13-0

106-38-7

258886-04-3

107650-20-4

79670-17-0

675109-26-9

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8. Computational chemical data

Molecular Weight: 215.046g/mol
Molecular Formula: C₈H₇BrO₂
Compound Is Canonicalized: True
XLogP3-AA: 2.5
Exact Mass: 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. Question & Answer

What are the applications of 5-Bromo-2-methylbenzoic acid? Jan 10 2023
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? Nov 19 2021
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? Jul 13 2021
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? Oct 21 2020
[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..

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