3D Mol Similar

3-Bromo-4-methylbenzoic acid

: Iupac Name：3-bromo-4-methylbenzoic acid; CAS No.: 7697-26-9; Molecular Weight：215.046; Modify Date.: 2022-11-29 03:52; Introduction:
3-Bromo-4-methylbenzoic acid, with the chemical formula C8H7BrO2 and CAS registry number 7697-26-9, is a compound known for its applications in various chemical processes. 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, offering a versatile platform for the introduction of bromine and methyl moieties into different molecules. 3-Bromo-4-methylbenzoic acid is also used as a reagent in organic synthesis, enabling the formation of C-C and C-O bonds. It is important to handle this compound with care, as it may cause irritation to the skin, eyes, and respiratory system. Overall, 3-Bromo-4-methylbenzoic acid plays a crucial role in the development of various chemical compounds and serves as a valuable tool in the field of organic chemistry.
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1. Names and Identifiers

: 1.1 Name; 3-Bromo-4-methylbenzoic acid; 1.2 Synonyms; 3-Bromo-4-methylbenzenecarboxylic acid 3-Bromo-p-toluic acid 4-Methyl-3-bromobenzoic acid AKOS BBB/219 Benzoic acid, 3-bromo-4-methyl- -Bromo-4-methylbenzoic acid NSC 243715 p-Toluic acid, 3-bromo-

1.3 CAS No.: 7697-26-9

1.4 CID: 82130

1.5 EINECS(EC#): 231-712-1

1.6 Molecular Formula: C8H7BrO2 (isomer)

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

1.8 InChIkey: ZFJOMUKPDWNRFI-UHFFFAOYSA-N

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

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

2. Properties

2.1 Density: 1.599

2.1 Melting point: 200-202℃

2.1 Boiling point: 329.8 °C at 760 mmHg

2.1 Refractive index: 1.595 (Predicted)

2.1 Flash Point: 153.3 °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: White to light yellow crystal powder 3-Bromo-4-methylbenzoic acid Preparation Products And Raw materials Preparation Products

2.4 pKa: 3.98±0.10(Predicted)

2.5 Water Solubility: Soluble in methanol. Insoluble in water.

2.6 StorageTemp: Room temperature.

3. Safety and Handling

3.1 Hazard Codes: Xn

3.1 Risk Statements: R22;R36/37/38

3.1 Safety Statements: S26

3.1 Packing Group: Ⅲ

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H301-H315-H319-H335

3.1 RIDADR: UN 2811

3.1 Caution Statement: P261-P301 + P310-P305 + P351 + P338

3.1 WGK Germany: 3

3.1 Safety: Hazard Codes:Xn,Xi
Risk Statements:22-36/37/38-37/38-36
22:Harmful if swallowed
36/37/38:Irritating to eyes, respiratory system and skin
37/38:Irritating to eyes, respiratory system and skin
36:Irritating to the eyes
Safety Statements:26-37
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
37:Wear suitable gloves
RIDADR:UN 2811 6.1/PG 3
WGK Germany:3
HazardClass:IRRITANT

3.2 Specification: White to light yellow crystal powder
Safety Statements:26-37
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
37:Wear suitable gloves

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

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	Danger
Hazard statement(s)	H301 Toxic 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+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... 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	P405 Store locked up. P403+P233 Store in a well-ventilated place. Keep container tightly closed.
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

6. Synthesis Route

7697-26-9Total: 27 Synthesis Route

99-94-5 265 Suppliers

7697-26-9 89 Suppliers

Literatures:
Cheprakov, A. V.; Makhon'kov, D. I.; Rodkin, M. A.; Beletskaya, I. P. Journal of Organic Chemistry USSR (English Translation), 1988 , vol. 24, # 2 p. 217 - 223 Zhurnal Organicheskoi Khimii, 1988 , vol. 24, # 2 p. 248 - 255
Yield: ~86%

94-08-6 88 Suppliers

7697-26-9 89 Suppliers

Literatures:
Journal of Fluorine Chemistry, , vol. 43, p. 35 - 52
Yield: ~%

99-94-5 265 Suppliers

7697-26-9 89 Suppliers

589-15-1 221 Suppliers

Literatures:
Synthetic Communications, , vol. 32, # 15 p. 2275 - 2286
Yield: ~7%

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7. Other Information

7.0 Usage: 3-Bromo-4-methylbenzoic acid has been used in the synthesis of biphenyl amides, 2-benzazepine-4-acetic acid derivative, as an analog of the potent, nonpeptide GPIIb/IIIa antagonist, O-spiro C-aryl glucosides. It is also used as catalytic agent and petrochemical additive.

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: AAADcYBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABrACAmAAyCIAAAgCIAiDSCAACAAAkAAQIiAEACOgIJjKAFRCAcQAkwAEIm5eIyDCOQAAAEAAAgACAAAAgAAEAAAAAAAAAAA==

9. Question & Answer

What are the properties and applications of 3-Bromo-4-methylbenzoic acid? Sep 02 2023
3-Bromo-4-methylbenzoic acid, also known as 3-Bromo-4-methylbenzoic acid, is a white to pale yellow solid at room temperature and pressure, with significant acidity. It belongs to the class of benzoic..

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3-Bromo-4-methylbenzoic acid