5-Chloro-2-methylbenzoic acid

Base Information

• Chemical Name: 5-Chloro-2-methylbenzoic acid
• CAS No.: 7499-06-1
• Molecular Formula: C8H7ClO2
• Molecular Weight: 170.595
• Hs Code.: 29163990
• European Community (EC) Number: 627-760-1
• NSC Number: 407520
• DSSTox Substance ID: DTXSID70225945
• Nikkaji Number: J1.240.922B
• Wikidata: Q72453670
• Mol file: 7499-06-1.mol

Synonyms:5-Chloro-2-methylbenzoic acid;7499-06-1;2-methyl-5-chlorobenzoic acid;5-Chloro-o-toluic acid;Benzoic acid, 5-chloro-2-methyl-;5-Chloro-2-Methyl-Benzoic Acid;5-chloro-2-methyl benzoic acid;o-Toluic acid, 5-chloro-;2-Methyl-5-chloro benzoic acid;MFCD00045842;NSC407520;3-CHLORO-6-METHYLBENZOIC ACID;SCHEMBL402387;5-chloro-2 -methylbenzoic acid;DTXSID70225945;CHEBI:166854;5-chloranyl-2-methyl-benzoic acid;BCP24576;5-Chloro-2-methylbenzoic acid, 97%;AKOS005256571;AC-2720;CS-W020714;FS-1532;NSC 407520;NSC-407520;SY002657;AM20060894;C2509;FT-0658063;FT-0688164;EN300-116580;A838297;AE-562/43460141;J-517324;J-517325;Z1203161815

Chemical Property of 5-Chloro-2-methylbenzoic acid

Chemical Property:

• Appearance/Colour: White or yellowish powder
• Vapor Pressure: 0.000782mmHg at 25°C
• Melting Point: 168 °C
• Refractive Index: 1.573
• Boiling Point: 293.5 °C at 760 mmHg
• PKA: 3.50±0.25(Predicted)
• Flash Point: 131.3 °C
• PSA: 37.30000
• Density: 1.31 g/cm³
• LogP: 2.34660
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 170.0134572
• Heavy Atom Count: 11
• Complexity: 158

Purity/Quality:

99% ^*data from raw suppliers

5-Chloro-2-methylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-41-37/38-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)Cl)C(=O)O

Technology Process of 5-Chloro-2-methylbenzoic acid

There total 18 articles about 5-Chloro-2-methylbenzoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 78.0%

carbon dioxide (124-38-9,18923-20-1) + 2,4-dichlorotoluene (95-73-8) → ortho-methylbenzoic acid (118-90-1) + 3-chloro-4-methylbenzoic acid (5162-82-3) + 5-chloro-2-methylbenzoic acid (7499-06-1) + p-Toluic acid (99-94-5)

Guidance literature:

With tetrabutylammomium bromide; In N,N-dimethyl-formamide; at 5 ℃; Further byproducts given. Yields of byproduct given; electrolysis (I=0.4 A);

DOI:10.1016/S0040-4020(01)86724-7

Reference yield: 38.0%

ortho-methylbenzoic acid (118-90-1) → 3-chloro-2-methylbenzoic acid (7499-08-3) + 5-chloro-2-methylbenzoic acid (7499-06-1) + 3-iodo-2-methylbenzoic acid (133232-56-1) + 5-iodo-2-methylbenzoic?acid (54811-38-0)

Guidance literature:

With sulfuric acid; Iodine monochloride; periodic acid; H-β zeolite; In water; acetic acid; at 90 ℃; for 5.66667h; Product distribution / selectivity;

Reference yield:

carbon dioxide (124-38-9,18923-20-1) + 2,4-dichlorotoluene (95-73-8) → ortho-methylbenzoic acid (118-90-1) + 2-methylchlorobenzene (95-49-8) + 3-chloro-4-methylbenzoic acid (5162-82-3) + 5-chloro-2-methylbenzoic acid (7499-06-1)

Guidance literature:

With tetrabutylammomium bromide; In N,N-dimethyl-formamide; at 5 ℃; Yield given. Further byproducts given. Yields of byproduct given; electrolysis (I=0.4 A);

DOI:10.1016/S0040-4020(01)86724-7

upstream raw materials:

ortho-methylbenzoic acid

5-chloro-2-methylbenzonitrile

5,β,β-trichloro-2-methyl-styrene

Dimethyl-(5-chlor-2-methyl-benzyl)-amin

Downstream raw materials:

4-chlorophthalic acid

methyl 2-methyl-5-chlorobenzoate

5-chloro-2-methyl-benzoic acid ethyl ester

N-{2-[(tert-butyldiphenylsilyl)oxy]ethyl}-2-{4-[2-({2-[(tert-butyldiphenylsilyl)oxy]ethyl}(1-methyl-1-phenylethyl)carbamoyl)-4-chlorophenyl]-3-oxobutyl}-N-(1-ethylcyclopentyl)benzamide

Refernces

• 1、 -. "PROCESS FOR PRODUCTION OF IODINE COMPOUNDS AND PROCESS FOR PRODUCTION OF HIGH-PURITY 5-IODO-2-METHYLBENZOIC ACID". Page/Page column 11-12. . Retrieved 2008/06/13.