2-Bromobenzoic acid

Base Information

• Chemical Name: 2-Bromobenzoic acid
• CAS No.: 88-65-3
• Deprecated CAS: 2375204-51-4
• Molecular Formula: C7H5BrO2
• Molecular Weight: 201.019
• Hs Code.: 29163900
• European Community (EC) Number: 201-848-6
• NSC Number: 6976
• UNII: AZ789TZS4L
• DSSTox Substance ID: DTXSID3038690
• Nikkaji Number: J94.961B
• Wikidata: Q21099239
• ChEMBL ID: CHEMBL115950
• Mol file: 88-65-3.mol

Synonyms:Benzoic acid, o-bromo-;Benzoic acid, 2-bromo-;o-Bromobenzoic acid;2-Bromobenzoate;o-Bromobenzoicacid;

Chemical Property of 2-Bromobenzoic acid

Chemical Property:

• Appearance/Colour: White to light yellow crystal powder
• Vapor Pressure: >1 mm Hg ( 20 °C)
• Melting Point: 146-151 °C
• Refractive Index: 1.6080 (estimate)
• Boiling Point: 296.4 °C at 760 mmHg
• PKA: 2.84(at 25℃)
• Flash Point: 133.1 °C
• PSA: 37.30000
• Density: 1.701 g/cm³
• LogP: 2.14730
• Storage Temp.: Room temperature.
• Solubility.: 95% ethanol: soluble100mg/mL, clear, colorless to yellow
• Water Solubility.: slightly soluble
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 199.94729
• Heavy Atom Count: 10
• Complexity: 136

Purity/Quality:

99% ^*data from raw suppliers

2-Bromobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-36-37/38-22
• Safety Statements: 26-36-24/25-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Benzoic Acid Derivatives
• Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)Br
• Uses: 2-Bromobenzoic acid was used in the synthesis of new zinc(II) ? 2-bromobenzoate complex compounds. It was used as the starting reagent in the synthesis of hemilabile benzimidazolyl phosphine ligands.

Technology Process of 2-Bromobenzoic acid

There total 95 articles about 2-Bromobenzoic 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%

2-bromobenzoic acid methyl ester (610-94-6) → 2-bromobenzoic-acid (88-65-3)

Guidance literature:

With water; sodium hydroxide; In ethanol; at 10 - 20 ℃; for 1.08333h;

Reference yield: 96.0%

1-(2-bromophenyl)-4,4,4-trifluorobutane-1,3-dione (23975-63-5) → 2-bromobenzoic-acid (88-65-3)

Guidance literature:

With oxygen; sodium hydrogencarbonate; In acetonitrile; for 4h; Molecular sieve; Irradiation;

DOI:10.1016/j.tetlet.2016.11.002

Reference yield: 95.0%

o-bromobenzyl alcohol (18982-54-2) → 2-bromobenzoic-acid (88-65-3)

Guidance literature:

With sodium bromate; sodium hydrogen sulfate; In acetonitrile; for 20h; Heating;

DOI:10.1080/00397910600770664

upstream raw materials:

ethanol

m-nitrobromobenzene

potassium cyanide

2-methylphenyl bromide

Downstream raw materials:

2-(ethoxycarbonylmethyl)benzoic acid

o-cyanobromobenzene

2-phenylazo-benzoic acid

N-[2-methoxy-5-(1,1,3,3-tetramethyl-butyl)-phenyl]-anthranilic acid

Refernces

• 1、 Zhang, Guoxiang,Zhang, Zongnan,Zeng, Rong. "Photoinduced FeCl3-Catalyzed Alkyl Aromatics Oxidation toward Degradation of Polystyrene at Room Temperature?". supporting information. p. 3225 - 3230. Retrieved 2021/09/28.
• 2、 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.