2-Chloro-6-methylbenzoic acid

Base Information

• Chemical Name: 2-Chloro-6-methylbenzoic acid
• CAS No.: 21327-86-6
• Molecular Formula: C8H7ClO2
• Molecular Weight: 170.595
• Hs Code.: 2916399090
• European Community (EC) Number: 674-036-6
• DSSTox Substance ID: DTXSID40175600
• Nikkaji Number: J508.341I
• Wikidata: Q72453685
• Mol file: 21327-86-6.mol

Synonyms:2-Chloro-6-methylbenzoic acid;21327-86-6;6-Chloro-o-toluic acid;2-chloro-6-methyl-benzoic acid;o-Toluic acid, 6-chloro-;2-Chloro-6-methylbenzoicacid;Benzoic acid, 2-chloro-6-methyl-;MFCD00045799;Benzoic acid, 6-chloro-4-methyl-;6-chloro-o-toluicacid;chloro-6-methylbenzoic acid;2-chloro-6methylbenzoic acid;2chloro-6-methylbenzoic acid;SCHEMBL484445;2-Chloro-6-methyl benzoic acid;DTXSID40175600;BCP15903;CS-M3425;BBL101231;STL555027;2-[(3-methylphenoxy)methyl]-Oxirane;AKOS005258167;AC-9038;FS-1529;SB35389;BP-13148;SY012233;2-Chloro-6-methylbenzoic acid, AldrichCPR;LS-154255;A4599;AM20060268;C2776;FT-0601047;A18461;EN300-116590;AE-562/43460143;J-508969;F0001-0761;Z1201618083

Chemical Property of 2-Chloro-6-methylbenzoic acid

Chemical Property:

• Appearance/Colour: White powder
• Vapor Pressure: 0.000984mmHg at 25°C
• Melting Point: 103-105 °C
• Refractive Index: 1.573
• Boiling Point: 289.9 °C at 760 mmHg
• PKA: 2.63±0.31(Predicted)
• Flash Point: 129.2 °C
• PSA: 37.30000
• Density: 1.31 g/cm³
• LogP: 2.34660
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: slightly sol. in Methanol
• XLogP3: 2.3
• 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-6-methylbenzoic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Chloro-6-methylbenzoic acid

There total 22 articles about 2-Chloro-6-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: 95.0%

2-chloro-6-methylbenzaldehyde (1194-64-5) → 2-chloro-6-methylbenzoic acid (21327-86-6)

Guidance literature:

With sodium chlorite; dimethyl sulfoxide; In water; acetonitrile; at 10 ℃; for 2h;

DOI:10.1021/op050083+

Reference yield: 94.0%

methyl 2-chloro-6-methylbenzoate (99585-14-5) → 2-chloro-6-methylbenzoic acid (21327-86-6)

Guidance literature:

With water; sodium hydroxide; for 21h; Reflux;

DOI:10.1021/op0102363

Reference yield: 91.0%

2-chloro-6-methyl-benzonitrile (6575-09-3) → 2-chloro-6-methylbenzoic acid (21327-86-6)

Guidance literature:

2-chloro-6-methyl-benzonitrile; With sulfuric acid; acetic acid; for 4h; Cooling with ice; Reflux;

With sodium nitrite; In water; at 20 - 30 ℃;

upstream raw materials:

2-chloro-6-methylbenzamide

methyl 2-chloro-6-methylbenzoate

2-amino-6-methylbenzoic acid

(3-chloro-benzyl)-trimethyl-ammonium; bromide

Downstream raw materials:

2-anilino-6-methyl-benzoic acid

2-chloro-6-methylbenzophenone

2-amino-6-methyl-3-nitro-benzophenone

2-chloro-6-methyl-3-nitro-benzophenone

Refernces

• 1、 -. "ISOTOPOLOGUES OF ISOQUINOLINONE AND QUINAZOLINONE COMPOUNDS AND USES THEREOF AS PI3K KINASE INHIBITORS". Paragraph 00429. . Retrieved 2017/10/11.
• 2、 -. "PHARMACEUTICAL COMPOSITION AND PROCESS". Page/Page column 7. . Retrieved 2008/06/13.