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2,4,6-Trichlorobenzoic acid

CAS：50-43-1
MW:225.45652
MF：C7H3Cl3O2

2,4,6-Trichlorobenzoic acid can be used as reactant involved in Active-sodium-promoted reductive cleavage of halogenated benzoic acids; Synthesis of aryl aminopyrazole benzamides for use as non-steroidal selective glucocorticoid receptor agonists ; Flame retardant monomer synthesis; Synthesis of 3,4,7-trisubstituted coumarins for use as antifungals and Solid-phase synthesis of saphenamycin analogs with antimicrobial activity. 2,4,6-Trichlorobenzoic acid Preparation Products And Raw materials Raw materials View more+

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

1. Names and Identifiers

1.1 Name: 2,4,6-Trichlorobenzoic acid

1.2 Synonyms: 2,4,6-TRICHLOROBENZOIC ACID (2,4,6-TB); 2,4,6-trichloro-benzoicaci; Benzoic acid, 2,4,6-trichloro-; Benzoic acid, 2,4,6-trichloro-; RARECHEM AL BO 0563; TIMTEC-BB SBB003323; Trysben (TM);

1.3 CAS No.: 50-43-1

1.4 CID: 5764

1.5 EINECS: 610-531-5

1.6 Molecular Formula: C7H3Cl3O2

1.7 Inchi: InChI=1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)

1.8 InChkey: RAFFVQBMVYYTQS-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=C(C=C(C(=C1Cl)C(=O)O)Cl)Cl

1.10 Isomers Smiles: C1=C(C=C(C(=C1Cl)C(=O)O)Cl)Cl

2. Properties

2.1 Appearance: beige to brown crystalline powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: beige to light brown crystalline powder

2.4 pKa: 1.40±0.25(Predicted)

3. Use and Manufacturing

3.1 Description: 2,4,6-Trichlorobenzoic acid (CAS 50-43-1) is a white crystalline solid with a chemical formula of C7H3Cl3O2. It is sparingly soluble in water, but soluble in organic solvents such as ethanol and acetone.

Applicable Fields
Herbicide: 2,4,6-Trichlorobenzoic acid is commonly used as a herbicide in agriculture. Its mechanism of action involves inhibiting the growth of weeds by interfering with their metabolic processes. It disrupts the synthesis of certain plant hormones, leading to stunted growth and eventual death of the weeds.

Storage Conditions
Store in a cool, dry place.

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3.2 Usage: 2,4,6-Trichlorobenzoic acid can be used as reactant involved in Active-sodium-promoted reductive cleavage of halogenated benzoic acids; Synthesis of aryl aminopyrazole benzamides for use as non-steroidal selective glucocorticoid receptor agonists ; Flame retardant monomer synthesis; Synthesis of 3,4,7-trisubstituted coumarins for use as antifungals and Solid-phase synthesis of saphenamycin analogs with antimicrobial activity. 2,4,6-Trichlorobenzoic acid Preparation Products And Raw materials Raw materials

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4. Safety and Handling

4.1 Safety: Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37/39:Wear suitable gloves and eye/face protection.
WGK Germany: 3
RTECS: DH8050000
Hazard Note: Irritant

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4.2 Specification: 2,4,6-Trichlorobenzoic acid (50-43-1) is also named as 4-09-00-01010 (Beilstein Handbook Reference) ; AI3-33271 ; BRN 1874127 ; Benzoic acid, 2,4,6-trichloro- . 2,4,6-Trichlorobenzoic acid (50-43-1) is beige to light brown crystalline powder.

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4.3 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	subcutaneous	1200mg/kg (1200mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Biochemical Pharmacology. Vol. 13, Pg. 1538, 1964.

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5. 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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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : parameter in CDCl3

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

50-43-1Total: 18 Synthesis Route

88-06-2 72 Suppliers

50-43-1 104 Suppliers

108-70-3 78 Suppliers

50-43-1 104 Suppliers

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8. Precursor and Product

precursor:

537-92-8

108-70-3

88-06-2

74497-02-2

4136-95-2

634-93-5

6575-05-9

60093-98-3

567-59-9

5400-76-0

product:

217479-60-2

4136-95-2

65-85-0

69038-74-0

9. Computed Properties

Molecular Weight：225.45652g/mol
Molecular Formula：C₇H₃Cl₃O₂
Compound Is Canonicalized：True
XLogP3-AA：223.919862
Monoisotopic Mass：223.919862
Complexity：174
Rotatable Bond Count：1
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：37.3
Heavy Atom Count：：12
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：AAADcQBgMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADAKAmCAwCIAAAgCIAiDSCAACAAAkBQAAiAEACsgIJjKBFxCAcQAkwAEInQeIyCCOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

10.Other Information

Mesh Entry Terms: 2,4,6-trichlorobenzoic acid

Manufacturing Info: Benzoic acid, 2,4,6-trichloro-: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

11. Toltal 97 Suppliers View more

Wuhan Fortuna Chemical Co., Ltd.

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Dayang Chem (Hangzhou) Co., Ltd.

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Shanghai Send Pharmaceutical Technology Co., Ltd

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12. Related Questions

: How to synthesize 2,4,6-trichlorobenzoic acid 2,4,6-trichlorobenzoic Acid is an important compound that is widely used in medical synthesis and other fields. This article aims to introduce effective synthesis methods to help relevant personnel m..

13. Realated Product Infomation