3-Acetylthianaphthene

Base Information

• Chemical Name: 3-Acetylthianaphthene
• CAS No.: 1128-05-8
• Molecular Formula: C10H8 O S
• Molecular Weight: 176.239
• Hs Code.: 2934999090
• European Community (EC) Number: 846-931-3
• NSC Number: 3226
• UNII: YQ9UT5BNM9
• DSSTox Substance ID: DTXSID2074457
• Nikkaji Number: J41.572C
• Wikidata: Q72435842
• ChEMBL ID: CHEMBL564835
• Mol file: 1128-05-8.mol

Synonyms:3-Acetylthianaphthene;1128-05-8;3-Acetylbenzothiophene;26168-40-1;3-Acetylbenzo[b]thiophene;1-(benzo[b]thiophen-3-yl)ethanone;3-Acetylthionaphthene;3-Acetyl benz[b]thiophene;KETONE, METHYL 3-THIANAPHTHENYL;3-Acetylbenzo(b)thiophene;1-(1-Benzothiophen-3-Yl)Ethan-1-One;1-(1-benzothiophen-3-yl)ethanone;Ethanone, 1-benzo(b)thien-3-yl-;NSC 3226;AI3-18374;1-Benzo[b]thiophen-3-yl-ethanone;Ethanone, 1-benzo[b]thien-3-yl-;Ketone, benzo[b]thien-3-yl methyl;BRN 0122587;1-(Benzo[b]thiophen-3-yl)ethan-1-one;Ketone, benzo(b)thien-3-yl methyl;NSC-3226;5-17-10-00173 (Beilstein Handbook Reference);3-Acetyl benzothiophene;3-acetyl thianaphthene;3-acetylbenzo[b]thiophen;YQ9UT5BNM9;3-acetyl-1-benzothiophene;WLN: T56 DSJ BV1;CHEMBL564835;SCHEMBL1095746;DTXSID2074457;1-(1-Benzothien-3-yl)ethanone;1-(1-benzothiene-3-yl)ethanone;3-ACETYLTHIANAPHTHENE,98;NSC3226;1-Benzo[b]thiophen-3-ylmethanone;1-(1-Benzothien-3-yl)ethanone #;MFCD00051638;Ethanone, 1-benzo[b]thiophen-3-yl-;AKOS005202893;1-(1-benzothiophen-3-yl)-1-ethanone;BS-23037;LS-87327;CS-0132288;FT-0614885;EN300-111010;F81484;A802654;J-503492;W-204800;Z370714364

Chemical Property of 3-Acetylthianaphthene

Chemical Property:

• Vapor Pressure: 0.00087mmHg at 25°C
• Melting Point: 61-65 ºC
• Refractive Index: 1.5500 (estimate)
• Boiling Point: 165-170 ºC (13 mmHg)
• Flash Point: 165-170℃/10mm
• PSA: 45.31000
• Density: 1.219g/cm³
• LogP: 3.10390
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 176.02958605
• Heavy Atom Count: 12
• Complexity: 190

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Acetylthianaphthene ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CSC2=CC=CC=C21

Technology Process of 3-Acetylthianaphthene

There total 20 articles about 3-Acetylthianaphthene 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: 74.0%

3-(1-hydroxyethyl)benzor[b]thiophene (20896-18-8) → 3-acetylbenzothiophene (1128-05-8)

Guidance literature:

With pyridinium chlorochromate; In dichloromethane; at 20 ℃; for 10h;

DOI:10.1016/j.tetasy.2008.08.023

Reference yield: 62.0%

3-isopropylbenzo[b]thiophene (66137-61-9) → 3-acetylbenzothiophene (1128-05-8)

Guidance literature:

With hydrogenchloride; sodium nitrite; In water; at 23 ℃; for 3h; Sealed tube;

DOI:10.1021/acs.orglett.1c01303

Reference yield: 50.0%

acetyl chloride (75-36-5) + Benzo[b]thiophene (95-15-8,11095-43-5) → 3-acetylbenzothiophene (1128-05-8)

Guidance literature:

With tin(ll) chloride; In benzene; at 0 ℃; for 1h;

upstream raw materials:

benzo[b]thiophene-3-carbonitrile

methyl magnesium iodide

diethyl ether

benzothiophene-3-carbonyl chloride

Refernces

• 1、 Brophy et al.. "-". . p. 933. Retrieved 1970.
• 2、 Liu, Guangchang,Xu, Bo. "Hydrogen bond donor solvents enabled metal and halogen-free Friedel–Crafts acylations with virtually no waste stream". supporting information. p. 869 - 872. Retrieved 2018/02/09.
• 3、 -. "BENZOTHIOPHENE ALKANOL PIPERAZINE DERIVATIVES AND THEIR USE AS ANTIDEPRESSANT". Page/Page column 8. . Retrieved 2011/05/05.