5-(4-Bromophenyl)thiophene-2-carboxylic acid

Base Information

• Chemical Name: 5-(4-Bromophenyl)thiophene-2-carboxylic acid
• CAS No.: 40133-13-9
• Molecular Formula: C11H7 Br O2 S
• Molecular Weight: 283.14
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50488930
• Mol file: 40133-13-9.mol

Synonyms:5-(4-bromophenyl)thiophene-2-carboxylic acid;40133-13-9;C11H7BrO2S;DTXSID50488930;MFCD07375953;AKOS002676521;NCGC00336401-01;AS-47629;5-(4-bromophenyl)thiophene-2-carboxylicacid;CS-0205897;EN300-39306;F14716;AB01331213-02;Z361925594

Chemical Property of 5-(4-Bromophenyl)thiophene-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 1.79E-08mmHg at 25°C
• Refractive Index: 1.66
• Boiling Point: 438.8°C at 760 mmHg
• Flash Point: 219.2°C
• PSA: 65.54000
• Density: 1.637g/cm³
• LogP: 3.87580
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 281.93501
• Heavy Atom Count: 15
• Complexity: 239

Purity/Quality:

97% ^*data from raw suppliers

5-(4-Bromophenyl)thiophene-2-carboxylicAcid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CC=C(S2)C(=O)O)Br

Technology Process of 5-(4-Bromophenyl)thiophene-2-carboxylic acid

There total 4 articles about 5-(4-Bromophenyl)thiophene-2-carboxylic 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: 76.0%

5-(p-Bromophenyl)thiophene-2-carboxaldehyde (38401-70-6) → 5-(4-bromo-phenyl)-thiophene-2-carboxylic acid (40133-13-9)

Guidance literature:

With sodium hydroxide; silver(l) oxide; In water; at 20 - 50 ℃;

DOI:10.1016/j.bmc.2003.08.009

Reference yield:

bromobenzene (108-86-1,52753-63-6) → 5-(4-bromo-phenyl)-thiophene-2-carboxylic acid (40133-13-9)

Guidance literature:

Multi-step reaction with 5 steps

1.1: AlCl₃ / CS₂ / 2.5 h / 20 °C

2.1: dimethylformamide / 22 h / 5 °C

3.1: H₂SO₄ / methanol / 1 h / Heating

3.2: chloranil / benzene / 2 h / Heating

4.1: POCl₃ / 1,2-dichloro-ethane / 17 h / Heating

5.1: 76 percent / NaOH; Ag₂O / H₂O / 20 - 50 °C

With sodium hydroxide; aluminium trichloride; sulfuric acid; silver(l) oxide; trichlorophosphate; In methanol; carbon disulfide; water; 1,2-dichloro-ethane; N,N-dimethyl-formamide; 4.1: Vilsmeier reaction;

DOI:10.1016/j.bmc.2003.08.009

Reference yield:

1-(4-bromophenyl)-4-chlorobutan-1-one (4559-96-0) → 5-(4-bromo-phenyl)-thiophene-2-carboxylic acid (40133-13-9)

Guidance literature:

Multi-step reaction with 4 steps

1.1: dimethylformamide / 22 h / 5 °C

2.1: H₂SO₄ / methanol / 1 h / Heating

2.2: chloranil / benzene / 2 h / Heating

3.1: POCl₃ / 1,2-dichloro-ethane / 17 h / Heating

4.1: 76 percent / NaOH; Ag₂O / H₂O / 20 - 50 °C

With sodium hydroxide; sulfuric acid; silver(l) oxide; trichlorophosphate; In methanol; water; 1,2-dichloro-ethane; N,N-dimethyl-formamide; 3.1: Vilsmeier reaction;

DOI:10.1016/j.bmc.2003.08.009

upstream raw materials:

5-(p-Bromophenyl)thiophene-2-carboxaldehyde

bromobenzene

1-(4-bromophenyl)-4-chlorobutan-1-one

Downstream raw materials:

methyl 5-(4-bromophenyl)thiophene-2-carboxylate

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