2-Chloroaniline

Base Information

• Chemical Name: 2-Chloroaniline
• CAS No.: 95-51-2
• Molecular Formula: C6H6ClN
• Molecular Weight: 127.573
• Hs Code.: 2921.42
• European Community (EC) Number: 202-426-4
• ICSC Number: 0129
• NSC Number: 6183
• UN Number: 2019
• UNII: G14I494T2F
• DSSTox Substance ID: DTXSID2021810
• Nikkaji Number: J2.759.603G,J3.952G
• Wikidata: Q2294431
• ChEMBL ID: CHEMBL389885
• Mol file: 95-51-2.mol

Synonyms:2-chloroaniline;2-chloroaniline hydrochloride;o-chloroaniline

Chemical Property of 2-Chloroaniline

Chemical Property:

• Appearance/Colour: clear pale yellow to brown liquid
• Vapor Pressure: 0.209mmHg at 25°C
• Melting Point: -3 °C
• Refractive Index: 1.5880
• Boiling Point: 208.8 °C at 760 mmHg
• PKA: 2.65(at 25℃)
• Flash Point: 74.8 °C
• PSA: 26.02000
• Density: 1.23 g/cm³
• LogP: 2.50340
• Storage Temp.: 2-8°C
• Solubility.: water: soluble5.13g/L at 20°C
• Water Solubility.: 5.13 g/L (20 ºC)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 127.0188769
• Heavy Atom Count: 8
• Complexity: 74.9
• Transport DOT Label: Poison

Purity/Quality:

99% ^*data from raw suppliers

2-Chloroaniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T, N, F
• Hazard Codes: T,N,F
• Statements: 23/24/25-33-50/53-39/23/24/25-11-52/53
• Safety Statements: 28-36/37-45-60-61-28A-16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Amines, Aromatic
• Canonical SMILES: C1=CC=C(C(=C1)N)Cl
• Inhalation Risk: No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes. The substance may cause effects on the blood. This may result in the formation of methaemoglobin. Medical observation is indicated. The effects may be delayed.
• Effects of Long Term Exposure: The substance may have effects on the blood. This may result in the formation of methaemoglobin.
• General Description: 2-Chloroaniline is a key intermediate in the synthesis of biologically active azo-pyrazoline derivatives, as demonstrated by its use in diazotization reactions to form azo-coupled compounds with antimicrobial properties. Its incorporation into the molecular framework of these derivatives contributes to their structural diversity and enhances their antibacterial efficacy against both Gram-negative and Gram-positive bacteria. 2-Chloroaniline's reactivity and versatility make it valuable in medicinal chemistry for designing novel therapeutic agents.

Technology Process of 2-Chloroaniline

There total 187 articles about 2-Chloroaniline 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: 93.0%

C24H19AsBrClN2 (120261-37-2) → diphenylarsinic acid (4656-80-8) + o-chloroaniline (95-51-2) + 4-bromo-aniline (106-40-1)

Guidance literature:

With water;

Reference yield: 20.0%

2-Chloronitrobenzene (88-73-3) + methylhydrazine (60-34-4) → 1-methyl-1H-benzo[d][1,2,3]triazole (13351-73-0) + 3-methyl-3H-1,2,3-benzotriazole 1-oxide (22713-36-6) + 2-nitro-N-methylaniline (612-28-2) + o-chloroaniline (95-51-2)

Guidance literature:

In ethanol; at 150 ℃; for 5h;

DOI:10.3987/COM-98-S(H)34

Reference yield: 0.6%

2-Chloronitrobenzene (88-73-3) + 2,2'-iminobis[ethanol] (111-42-2) → 2-[(2-nitrophenyl)amino]ethanol (4926-55-0) + N,N-bis(2-hydroxyethyl)-2-nitroaniline (7334-82-9) + o-chloroaniline (95-51-2) + 2,2'-dichloroazobenzene (7334-33-0,49795-06-4,63213-02-5)

Guidance literature:

at 180 ℃; for 3h;

upstream raw materials:

2-bromo-1-chlorobenzene

o-nitroiodobenzene

N-Phenylhydroxylamine

nitrobenzene

Downstream raw materials:

2-chloro-N-hydroxyethyl aniline

3-oxo-N-2-chlorophenylbutanamide

N-(2-furylmethylene)-o-chloraniline

(2-chlorophenyl)maleamic acid

Refernces

Synthesis and spectroscopic characterization of some new biological active azo-pyrazoline derivatives

10.1155/2012/525940

The research focuses on the synthesis and spectroscopic characterization of new biologically active Azo-Pyrazoline derivatives. The purpose of this study was to create a series of compounds that have potential applications in the field of medicine, specifically as antimicrobial agents, by combining aromatic rings through an Azo-coupling reaction and further synthesis. The researchers synthesized several 3-[4-(benzyloxy)-3-(2-Chlorophenylazo)-phenyl]-5(substituted-phenyl)-1-substituted-2-pyrazolines (4a-j) and (5a-j) through a series of chemical reactions involving diazotization of 2-chloroaniline, coupling with 4-hydroxy acetophenone, benzyloxation, and Michael addition with hydrazine hydrate. The synthesized compounds were then characterized using FT-IR, 13C-NMR, 13C-DEPT, and 1H-NMR spectral data to confirm their structures. The study concluded that these chalcone and pyrazoline derivatives showed significant antibacterial activity against both Gram-negative Escherichia coli and Gram-positive Staphylococcus aureus bacteria. The chemicals used in the process included 2-chloroaniline, 4-hydroxy acetophenone, benzyl bromide, various substituted benzaldehydes, hydrazine hydrate, and phenylhydrazine, among others.

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