3-(1-Benzothiophen-2-yl)propanoic acid

Base Information

• Chemical Name: 3-(1-Benzothiophen-2-yl)propanoic acid
• CAS No.: 42768-60-5
• Molecular Formula: C11H10 O2 S
• Molecular Weight: 206.2609
• Hs Code.: 2934999090
• European Community (EC) Number: 623-811-7
• DSSTox Substance ID: DTXSID90507730
• Wikidata: Q27451279
• Mol file: 42768-60-5.mol

Synonyms:42768-60-5;3-(1-benzothiophen-2-yl)propanoic acid;benzo(b)thiophene-2-propionic acid;BENZO[B]THIOPHENE-2-PROPANOIC ACID;Benzo[b]thiophene-2-propionic acid;Benzo[b]thiophene-2-propanoicacid;2-carboxyethylbenzothiophene;SCHEMBL4510014;DTXSID90507730;KWKJBEPHOXIJJN-UHFFFAOYSA-N;3-(Benzo[b]thiophen-2-yl)propanoicacid;3-(Benzo[b]thiophen-2-yl)propanoic acid;Benzo[b]thiophene-2-propionic acid, 97%;3-(2-BENZO(B)THIOPHENYL)PROPIONIC ACID;EN300-1457261;Q27451279

Chemical Property of 3-(1-Benzothiophen-2-yl)propanoic acid

Chemical Property:

• Vapor Pressure: 0.014mmHg at 25°C
• Melting Point: 137-141 °C
• Boiling Point: 258.1oC at 760 mmHg
• PKA: 4.47±0.10(Predicted)
• Flash Point: 109.9oC
• PSA: 65.54000
• Density: 1.426g/cm3
• LogP: 2.91850
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 206.04015073
• Heavy Atom Count: 14
• Complexity: 217

Purity/Quality:

98%Min ^*data from raw suppliers

3-(2-Benzo(B)thiophenyl)propionicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C=C(S2)CCC(=O)O

Technology Process of 3-(1-Benzothiophen-2-yl)propanoic acid

There total 10 articles about 3-(1-Benzothiophen-2-yl)propanoic 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: 94.0%

3-(1-benzothiophen-2-yl)propanenitrile (54494-77-8) → 3-(benzothiophene-2-yl)propanoic acid (42768-60-5)

Guidance literature:

With potassium hydroxide; water; In methanol; for 7h; Heating;

DOI:10.1039/P19810001707

Reference yield:

benzo[b]thiophene-2-propanoic acid ethyl ester + water (7732-18-5) → 3-(benzothiophene-2-yl)propanoic acid (42768-60-5)

Guidance literature:

With potassium hydroxide; In methanol;

Reference yield:

2,3-Dihydro-1-benzothiepin (21609-62-1) → 3-(benzothiophene-2-yl)propanoic acid (42768-60-5)

Guidance literature:

Multi-step reaction with 4 steps

1: 64 percent / Br₂ / CHCl₃ / 1.) 0-10 deg C, 2 h, 2.) refrigerator, 16 h

2: 93 percent / acetone; H₂O / 10 h / Heating

3: 81 percent / dimethylformamide / 10 h / heating on a steam-bath

4: 94 percent / KOH, H₂O / methanol / 7 h / Heating

With potassium hydroxide; water; bromine; In methanol; chloroform; water; N,N-dimethyl-formamide; acetone;

DOI:10.1039/P19810001707

upstream raw materials:

benzothiophene-2-acrylic acid

3-(1-benzothiophen-2-yl)propanenitrile

2,3-Dihydro-1-benzothiepin

4-bromo-2,3-dihydro-1-benzothiepin-5(4H)-one

Downstream raw materials:

N-benzyl-2-benzothienylpropanamide

6-Benzyl-5,6,8,9-tetrahydro-10-thia-6-aza-benzo[a]azulen-7-one

3-(2-benzothienyl)-propyl alcohol