3D Mol Similar

4-Bromo-3-methylbenzoic acid

: Iupac Name：4-bromo-3-methylbenzoic acid; CAS No.: 7697-28-1; Molecular Weight：215.046; Modify Date.: 2023-03-06 10:31; Introduction:
4-Bromo-3-methylbenzoic acid, with the chemical formula C8H7BrO2 and CAS registry number 7697-28-1, is a compound known for its applications in various chemical processes. This white solid, also referred to as p-Bromo-m-toluic acid, is characterized by its bromine and carboxylic acid functional groups. It is commonly used as a building block in the synthesis of pharmaceuticals, agrochemicals, and dyes. 4-Bromo-3-methylbenzoic acid is also used as a reagent in organic synthesis, offering a versatile platform for the introduction of bromine and carboxylic acid moieties into different molecules. It is important to note that the information provided here is based on the latest available data for this compound.
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1. Names and Identifiers

: 1.1 Name; 4-Bromo-3-methylbenzoic acid; 1.2 Synonyms; 2-Bromo-5-carboxytoluene, 4-Bromo-m-toluic acid 3 - Methyl - 4 - broMine benzoic acid 3-methyl-4-bromobenzoic acid 4-Bromo-3-methyl 4-Bromo-3-methylbenz 4-Bromo-3-methylbenzoate 4-BROMO-M-TOLUIC ACID Benzoic acid, 4-bromo-3-methyl- Benzoic acid, 4-bromo-3-methyl-, ion(1-) m-Toluic acid, 4-bromo- RARECHEM AL BO 1293; View all

1.3 CAS No.: 7697-28-1

1.4 CID: 82131

1.5 EINECS(EC#): 231-713-7

1.6 Molecular Formula: C8H7BrO2 (isomer)

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

1.8 InChIkey: KWVXDZLVCISXIB-UHFFFAOYSA-N

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

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

2. Properties

2.1 Density: 1.599 g/cm₃

2.1 Melting point: 212-216℃

2.1 Boiling point: 311.4oCat 760 mmHg

2.1 Refractive index: 1.595

2.1 Flash Point: 142.1oC

2.1 Precise Quality: 213.96300

2.1 PSA: 37.30000

2.1 logP: 2.45570

2.1 Appearance: White or reddish crystal powder

2.2 Storage: Ambient temperatures.

2.3 Color/Form: White to Yellow Solid

2.4 pKa: 4.04±0.10(Predicted)

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S26;S36

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H315-H319-H335

3.1 RIDADR: NONH for all modes of transport

3.1 Caution Statement: P261-P305 + P351 + P338

3.1 WGK Germany: 3

3.1 Safety: Safety Information of 3-Methyl-4-bromobenzoic acid (CAS NO.7697-28-1):
Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
WGK Germany:3
Hazard Note:Irritant

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

7697-28-1Total: 18 Synthesis Route

99-04-7 196 Suppliers

7697-28-1 117 Suppliers

6967-82-4 79 Suppliers

Literatures:
Chemische Berichte, , vol. 14, p. 2356
Yield: null

583-70-0 84 Suppliers

7697-28-1 117 Suppliers

Literatures:
WAKAMOTO PHARMACEUTICAL CO., LTD. Patent: WO2006/51851 A1, 2006 ; Location in patent: Page/Page column 64-65 ;
Yield: ~60%

537-92-8 38 Suppliers

7697-28-1 117 Suppliers

Literatures:
Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), , p. 3034 - 3036
Yield: ~%

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7. Computational chemical data

Molecular Weight: 215.046g/mol
Molecular Formula: C₈H₇BrO₂
Compound Is Canonicalized: True
XLogP3-AA: null
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: AAADcYBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABrACAmAAyCIAAAgCIAiDSCAACAAAkAAQIiAEACOgIJjKAFRCAcQAkwAEIm5eIyGCOAgACAAAAgAAEAAQAAAEAAAAAAAAAAA==

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