2-Chloro-3-methylbenzoic acid

Base Information

• Chemical Name: 2-Chloro-3-methylbenzoic acid
• CAS No.: 15068-35-6
• Molecular Formula: C8H7ClO2
• Molecular Weight: 170.595
• Hs Code.: 2916399090
• European Community (EC) Number: 675-700-8
• DSSTox Substance ID: DTXSID30164588
• Nikkaji Number: J2.649.666G
• Wikidata: Q72453713
• ChEMBL ID: CHEMBL3236914
• Mol file: 15068-35-6.mol

Synonyms:2-Chloro-3-methylbenzoic acid;15068-35-6;2-Chloro-3-methyl-benzoic acid;2-Chloro-m-toluic Acid;2-Chloro-3-methylbenzoicacid;2-chloro-3-methyl benzoic acid;Benzoic acid, 2-chloro-3-methyl-;MFCD00079736;SCHEMBL306828;CHEMBL3236914;LWOKLXMNGXXORN-UHFFFAOYSA-;DTXSID30164588;BCP24573;CK2171;AKOS005258536;AC-3936;CS-W017671;FS-2539;SY014477;2-Chloro-3-methylbenzoic acid, AldrichCPR;A3313;C2114;FT-0600384;EN300-117678;W-205706;Z1201618851;InChI=1/C8H7ClO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)

Chemical Property of 2-Chloro-3-methylbenzoic acid

Chemical Property:

• Appearance/Colour: white powder
• Vapor Pressure: 0.00107mmHg at 25°C
• Melting Point: 142-144 °C
• Refractive Index: 1.573
• Boiling Point: 288.7 °C at 760 mmHg
• PKA: 3.08±0.25(Predicted)
• Flash Point: 128.4 °C
• PSA: 37.30000
• Density: 1.31 g/cm³
• LogP: 2.34660
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 3.3
• 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

2-Chloro-3-methylbenzoic Acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Chloro-3-methylbenzoic acid

There total 19 articles about 2-Chloro-3-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: 95.2%

2,6-dimethyl-1-chlorobenzene (6781-98-2) → 2-chloro-3-methylbenzoic acid (15068-35-6)

Guidance literature:

With dihydrogen peroxide; sodium acetate; In acetic acid; at 90 ℃; for 2h;

Reference yield: 95.0%

2,6-dimethyl-1-chlorobenzene (6781-98-2) → 2-chloro-3-methylbenzaldehyde (61563-28-8) + 2-chloro-3-methylbenzoic acid (15068-35-6)

Guidance literature:

With oxygen; potassium bromide; at 70 - 75 ℃; under 750.075 - 3750.38 Torr; Autoclave;

Reference yield: 30.0%

2,6-dimethyl-1-chlorobenzene (6781-98-2) → 2,6-dicarboxychlorobenzene (13049-16-6) + 2-chloro-3-methylbenzoic acid (15068-35-6)

Guidance literature:

With cobalt(II) acetate; acetic acid; sodium bromide; at 95 ℃; for 6.7h; under 760.051 Torr;

upstream raw materials:

2-chloro-1-isopropenyl-3-methyl-benzene

2-amino-5-methyl-6-chlorobenzoic acid

4-chloro-5-methyl-1H-indole-2,3-dione

2-methylchlorobenzene

Downstream raw materials:

2-Chloro-5-chlorosulfonyl-3-methyl-benzoic acid

2-chloro-3-methylbenzoyl chloride

methyl 2-chloro-3-methylbenzoate

C₂₁H₂₀ClN₃O₂

Refernces

• 1、 -. "2 - Chloro -3 - methyl benzoic acid and intermediate preparation method (by machine translation)". . . Retrieved 2018/10/11.
• 2、 -. "3-aroylbenzylpyridazinone derivatives". . . Retrieved 2008/06/13.