3D Mol Similar

3-Bromo-2-methylbenzoic acid

: Iupac Name：3-bromo-2-methylbenzoic acid; CAS No.: 76006-33-2; Molecular Weight：215.046; Modify Date.: 2022-11-23 23:16; Introduction:
3-Bromo-2-methylbenzoic acid, with the chemical formula C8H7BrO2 and CAS registry number 76006-33-2, 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 various pharmaceuticals and agrochemicals. 3-Bromo-2-methylbenzoic acid can undergo various chemical reactions, such as esterification and amidation, to introduce different functional groups onto the aromatic ring. It is also used as a starting material for the synthesis of other compounds, including dyes and pigments. Overall, 3-Bromo-2-methylbenzoic acid is an important compound in the field of organic chemistry, offering a versatile platform for the modification and synthesis of various molecules.
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1. Names and Identifiers

: 1.1 Name; 3-Bromo-2-methylbenzoic acid; 1.2 Synonyms; 2-Bromo-6-carboxytoluene 2-Bromo-6-carboxytoluene, 3-Bromo-o-toluic acid 2-METHYL-3-BROMO BENZOIC ACID 3-Bromo-2-methylbenz 3-BROMO-2-METHYLBENZOIC ACID 3-Bromo-o-toluic Acid

1.3 CAS No.: 76006-33-2

1.4 CID: 2735590

1.5 Molecular Formula: C8H7BrO2 (isomer)

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

1.7 InChIkey: BJGKVCKGUBYULR-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=C(C=CC=C1Br)C(=O)O

1.9 Isomers Smiles: CC1=C(C=CC=C1Br)C(=O)O

2. Properties

2.1 Density: 1.599

2.1 Melting point: 152-156℃

2.1 Boiling point: 316.1°C at 760 mmHg

2.1 Refractive index: 1.595

2.1 Flash Point: 145°C

2.1 Precise Quality: 213.96300

2.1 PSA: 37.30000

2.1 logP: 2.45570

2.1 Solubility: Soluble in chloroform, methanol

2.2 Appearance: White to orange or brown Powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: White to orange or brown powder

2.5 Color/Form: White to orange or brown

2.6 pKa: 3.56±0.10(Predicted)

2.7 Water Solubility: soluble in chloroform, methanol

2.8 StorageTemp: Room temperature.

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: 26-36/37/39

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H315

3.1 RIDADR: NONH for all modes of transport

3.1 Caution Statement: P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

3.1 WGK Germany: 3

3.1 Sensitive: Light Sensitive/Air Sensitive

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

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)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. 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	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

76006-33-2Total: 8 Synthesis Route

99-99-0 60 Suppliers

76006-33-2 134 Suppliers

Literatures:
WO2009/100169 A1, ; WO 2009/100169 A1
Yield: null

118-90-1 206 Suppliers

76006-33-2 134 Suppliers

Literatures:
US2004/138439 A1, ; Page 16 ; US 20040138439 A1
Yield: null

118-90-1 206 Suppliers

76006-33-2 134 Suppliers

79669-49-1 148 Suppliers

Literatures:
WO2005/100351 A1, ; Page/Page column 13; 17 ; WO 2005/100351 A1
Yield: null

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7. Precursor and Product

precursor:

69321-60-4

101581-06-0

124-38-9

52780-15-1

76006-32-1

99-99-0

1177558-44-9

118-90-1

product :

21900-48-1

116-69-8

27060-75-9

99548-72-8

99548-54-6

1255206-68-8

52780-15-1

337536-15-9

124341-06-6

337536-14-8

21900-41-4

83647-43-2

919363-09-0

955929-54-1

103038-43-3

102308-43-0

112299-62-4

765948-62-7

765948-78-5

1233479-42-9

90483-95-7

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8. Other Information

8.0 Usage: 3-Bromo-2-methylbenzoic Acid is a disubstituted benzoic acid used in the preparation of various biologically active compounds such as α-2 adrenoceptor agonists, Smoothened receptor anatogonists and HIV-1 entry inhibitors.

9. 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: AAADcYBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABrACAmAAyCIAAAgCIAiDSCAACAAAkAAQIiAEACOgIJjKAFRCAcQAkwAEIm5eIyKCOgAAAEAAQgAAAAAAgACEAAAAAAAAAAA==

10. Question & Answer

What are the applications of 3-Bromo-2-methylbenzoic acid in drug synthesis? Apr 05 2023
3-Bromo-2-methylbenzoic acid, a white crystal, is solid at room temperature. Common pharmaceutical intermediates, used in the synthesis of some drugs. ApplicationsSynthesis of Sonidegib PhosphateSoni..
How to prepare 3-Bromo-2-methylbenzoic acid? Dec 14 2020
Background and overview[1-3] 3-Bromo-2-methylbenzoic acid is an organic intermediate that can be prepared from 1-methyl-4-nitrobenzene by a four-step reaction. There are reports in the literature that..

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12. Realated Product Infomation

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