3,5-Dichlorobenzoic acid

Base Information

• Chemical Name: 3,5-Dichlorobenzoic acid
• CAS No.: 51-36-5
• Molecular Formula: C7H4Cl2O2
• Molecular Weight: 191.014
• Hs Code.: 29163990
• European Community (EC) Number: 200-092-4
• UNII: 7BAA7R70GN
• DSSTox Substance ID: DTXSID4024981
• Nikkaji Number: J55.463D
• Wikidata: Q27268014
• ChEMBL ID: CHEMBL118280
• Mol file: 51-36-5.mol

Synonyms:3,5-dichlorobenzoic acid;3,5-dichlorosodium benzoate

Chemical Property of 3,5-Dichlorobenzoic acid

Chemical Property:

• Appearance/Colour: white to beige powder
• Vapor Pressure: 0.000282mmHg at 25°C
• Melting Point: 184-187 °C(lit.)
• Refractive Index: 1.4590 (estimate)
• Boiling Point: 309.1 °C at 760 mmHg
• PKA: 3.46±0.10(Predicted)
• Flash Point: 140.7 °C
• PSA: 37.30000
• Density: 1.517 g/cm³
• LogP: 2.69160
• Storage Temp.: 2-8°C
• Water Solubility.: 147.1mg/L(temperature not stated)
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 189.9588348
• Heavy Atom Count: 11
• Complexity: 151

Purity/Quality:

99.9% ^*data from raw suppliers

3,5-Dichlorobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi, Xn, F
• Hazard Codes: Xi,Xn,F
• Statements: 36/37/38-40-38-11
• Safety Statements: 26-37/39-36-24/25-16-24-9

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C=C1Cl)Cl)C(=O)O
• Uses: 3,5-Dichlorobenzoic acid is used in organic synthesis and pesticide and pharmaceutical intermediates. It can be used to synthesize 3,5-Dichloro-N-(4-hydroxyphenethyl)benzamide and (3,5-Dichlorophenyl)-(4-fluorophenyl)methanone.

Technology Process of 3,5-Dichlorobenzoic acid

There total 40 articles about 3,5-Dichlorobenzoic 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: 99.0%

1,3,5-trichlorobenzene (108-70-3,63697-19-8) + carbon dioxide (124-38-9,18923-20-1) → 3,5-dichlorobenzoic acid (51-36-5)

Guidance literature:

1,3,5-trichlorobenzene; With magnesium; ethylene dibromide; lithium chloride; In tetrahydrofuran; at 25 ℃; for 0.5h;

carbon dioxide; In tetrahydrofuran; at 25 ℃; for 1h; Further stages;

DOI:10.1055/s-0030-1261168

Reference yield: 93.0%

3,5-dichlorobenzonitrile (6575-00-4) → 3,5-dichlorobenzoic acid (51-36-5)

Guidance literature:

With water; sodium hydroxide; for 6h; Reflux;

DOI:10.1007/s10870-020-00822-9

Reference yield: 91.0%

3,5-dichloro-4-(triethylsilyl)benzoic acid (650598-41-7) → 3,5-dichlorobenzoic acid (51-36-5)

Guidance literature:

With potassium hydroxide; In methanol; water; for 2h; Heating;

DOI:10.1002/ejoc.200300355

upstream raw materials:

3,5-dichlorobenzaldehyde

3.5-diaminobenzoic acid

3,5-dichlorobenzonitrile

3,5-dichlorotoluene

Downstream raw materials:

4-(2-<3,5-dichloro-benzamido>-ethyl)-2-methoxy-benzoic acid

1,6-anhydro-2-O-(3,5-dichlorobenzoyl)-3,4-dideoxy-β-D-erythro-hex-3-enopyranose

3,5-dichloro-2-methyl-benzoic acid

3-[[2-Methoxy-5-chlorophenyl]methyl]-5-[3,5-dichlorophenyl]-1,3,4-oxadiazol-2(3H)-one

Refernces

• 1、 Ruzzini, Antonio C.,Bhowmik, Shiva,Yam, Katherine C.,Ghosh, Subhangi,Bolin, Jeffrey T.,Eltis, Lindsay D.. "The lid domain of the MCP hydrolase DxnB2 contributes to the reactivity toward recalcitrant PCB metabolites". . p. 5685 - 5695. Retrieved 2013.
• 2、 Wang, Chang-Cheng,Zhang, Guo-Xiang,Zuo, Zhi-Wei,Zeng, Rong,Zhai, Dan-Dan,Liu, Feng,Shi, Zhang-Jie. "Photo-induced deep aerobic oxidation of alkyl aromatics". . p. 1487 - 1492. Retrieved 2021/07/10.
• 3、 Fang, Lu,Qi, Liang,Ye, Longfei,Pan, Zhentao,Luo, Wenjun,Ling, Fei,Zhong, Weihui. "Dimethyl sulfoxide-accelerated reductive deamination of aromatic amines with t-BuONO in tetrahydrofuran". . p. 579 - 583. Retrieved 2018/11/27.