2,4,6-Trichlorobenzoic acid

• CAS: 50-43-1
• Catalog Number: ACM50431
• Category: Other Products
• Molecular Weight: 225.5
• Molecular Formula: C7H3Cl3O2
• Synonyms: Benzoic acid, 2,4,6-trichloro-
• IUPAC Name: 2,4,6-trichlorobenzoic acid
• Canonical SMILES: C1=C(C=C(C(=C1Cl)C(=O)O)Cl)Cl
• InChI: InChI=1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
• InChI Key: RAFFVQBMVYYTQS-UHFFFAOYSA-N
• Boiling Point: 329.7±37.0 ºC
• Melting Point: 160-164 ºC (lit.)
• Flash Point: 153.2ºC
• Density: 1.56 g/ml
• Appearance: beige to brown crystalline powder
• Complexity: 174
• Defined Atom Stereocenter Count: 0
• EC Number: 610-531-5
• Exact Mass: 223.9198
• Formal Charge: 0
• Hazard Statements: Xi:Irritant
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Heavy Atom Count: 12
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 1
• Isotope Atom Count: 0
• Monoisotopic Mass: 223.9198
• Rotatable Bond Count: 1
• Safety Description: S26-S37/39
• Topological Polar Surface Area: 37.3 Ų
• WGK Germany: 3
• XLogP3-AA: 2.9

Synthetic Use

Upstream Synthesis Route 1

• 23749-65-7

• 50-43-1

Reference: [1]Journal of the Chemical Society,1902,vol. 81,p. 1335
Journal of the Chemical Society,1906,vol. 89,p. 1454

Downstream Synthesis Route 1

• 50-43-1

• 4136-95-2

Reference: [1] Journal of the American Chemical Society, 1932, vol. 54, p. 4380,4382

Downstream Synthesis Route 2

• 50-43-1

• 217479-60-2

Reference: [1] Patent: WO2013/72300, 2013, A1, . Location in patent: Page/Page column 123-124

Downstream Synthesis Route 3

• 50-43-1
• 585-76-2

• 69038-74-0

Reference: [1] Patent: US6518267, 2003, B1,

Downstream Synthesis Route 4

• 50-43-1

• 4136-95-2

Reference: [1]Journal of the American Chemical Society,1932,vol. 54,p. 4380,4382

Downstream Synthesis Route 5

• 50-43-1

• 71372-03-7

Reference: [1]Recueil des Travaux Chimiques des Pays-Bas,1902,vol. 21,p. 384
[2]Journal of Medicinal Chemistry,1998,vol. 41,p. 564 - 578
[3]Patent: US5574042,1996,A

* For details of the synthesis route, please refer to the original source to ensure accuracy.