3-Chlorobenzoic acid

Base Information

• Chemical Name: 3-Chlorobenzoic acid
• CAS No.: 535-80-8
• Molecular Formula: C7H5ClO2
• Molecular Weight: 156.569
• Hs Code.: 29163900
• European Community (EC) Number: 208-618-4
• NSC Number: 8443
• UNII: 02UOJ7064K
• DSSTox Substance ID: DTXSID9024770
• Nikkaji Number: J43.164H
• Wikipedia: 3-Chlorobenzoic_acid
• Wikidata: Q2823210
• Metabolomics Workbench ID: 37861
• ChEMBL ID: CHEMBL20563
• Mol file: 535-80-8.mol

Synonyms:3-chlorobenzoate;3-chlorobenzoic acid;m-chlorobenzoic acid;meta-chlorobenzoate

Chemical Property of 3-Chlorobenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.00171mmHg at 25°C
• Melting Point: 153-157 °C(lit.)
• Boiling Point: 281.3 °C at 760 mmHg
• PKA: 3.83±0.10(Predicted)
• Flash Point: 123.9 °C
• PSA: 37.30000
• Density: 1.374 g/cm³
• LogP: 2.03820
• Water Solubility.: <0.1 g/100 mL at 19.5℃
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 155.9978071
• Heavy Atom Count: 10
• Complexity: 136

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi:Irritant
• Statements: R36/37/38:
• Safety Statements: S26:; S37/39:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Benzoic Acid Derivatives
• Canonical SMILES: C1=CC(=CC(=C1)Cl)C(=O)O

Technology Process of 3-Chlorobenzoic acid

There total 232 articles about 3-Chlorobenzoic 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: 100.0%

m-Chlorobenzaldehyde (587-04-2) → 3-chlorobenzoate (535-80-8)

Guidance literature:

With cobalt(II) 2,9,16,23-phthalocyanine tetrasulfonic acid; In water; acetonitrile; at 20 ℃; for 150h; under 760.051 Torr; UV-irradiation;

DOI:10.1007/s11243-018-0281-x

Reference yield: 99.0%

m-chlorobenzyl alcohol (873-63-2) → 3-chlorobenzoate (535-80-8)

Guidance literature:

With Oxone; potassium bromide; In water; acetonitrile; at 20 ℃; for 24h; Reagent/catalyst; Solvent;

DOI:10.1021/jo5008064

Reference yield: 98.0%

1-(m-Chlorophenyl)ethanol (120121-01-9,135145-34-5,6939-95-3) → 3-chlorobenzoate (535-80-8)

Guidance literature:

With sodium nitrate; water; oxygen; In dimethyl sulfoxide; at 130 ℃; for 24h;

DOI:10.1002/anie.201908788

upstream raw materials:

n-butyllithium

3-iodochlorobenzene

1-methyl-4-nitrosobenzene

3-chloro-benzoic acid bromoamide

Downstream raw materials:

3-chloro-N-[(4-methoxyphenyl)methyl]benzamide

3-chloro-benzoic acid-(4-bromo-phenacyl ester)

2-(3-chlorophenyl)-5-nitro-1H-benzo[d]imidazole

3-chlorobenzamide

Refernces

• 1、 Yee,Boyle. "-". . p. 4139. Retrieved 1955.
• 2、 Braga, Ataualpa Albert Carmo,Hanif, Muhammad,Khalid, Muhammad,Khan, Ezzat,Morais, Sara Figueirêdo de Alcantara,Tahir, Muhammad Nawaz. "2-Amino-3-methylpyridinium, 2-amino-4-methylbenzothiazolium and 2-amino-5-chloropyridinium salts. Experimental and theoretical findings". . . Retrieved 2020.
• 3、 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.
• 4、 Kim, Hun Young,Oh, Kyungsoo,Si, Tengda. "One-Pot Direct Oxidation of Primary Amines to Carboxylic Acids through Tandem ortho-Naphthoquinone-Catalyzed and TBHP-Promoted Oxidation Sequence". supporting information. p. 18150 - 18155. Retrieved 2021/12/09.