5-Chloro-3-methylbenzo[b]thiophene

Base Information

• Chemical Name: 5-Chloro-3-methylbenzo[b]thiophene
• CAS No.: 19404-18-3
• Molecular Formula: C9H7 Cl S
• Molecular Weight: 182.674
• Hs Code.: 29309090
• European Community (EC) Number: 606-305-0
• NSC Number: 248678
• DSSTox Substance ID: DTXSID40311985
• Nikkaji Number: J267.185I
• Wikidata: Q72453765
• ChEMBL ID: CHEMBL3358213
• Mol file: 19404-18-3.mol

Synonyms:5-Chloro-3-methylbenzo[b]thiophene;19404-18-3;5-chloro-3-methylthianaphthene;5-chloro-3-methyl-1-benzothiophene;5-Chloro-3-methyl benzo[b]thiophene;5-chloro-3-methylbenzothiophene;CHEMBL3358213;5-chloro-3-methylbenzo(b)thiophene;NSC248678;Maybridge1_005366;SCHEMBL167540;AMY770;HMS556L20;DTXSID40311985;3-Methyl-5-chlorobenzo[b]thiophene;5-chloro-3-methyl-benzo[b]thiophene;5-chloro-3-methylbenzo-[b]thiophene;BDBM50037882;GEO-00711;MFCD00052506;MWP 00002;5-chloro-3-methyl benzo[b] thiophene;AKOS005199259;NSC 248678;NSC-248678;SB14690;AC-16546;AS-17324;C2457;FT-0620291;EN300-101838;L10121;5-Chloro-3-methyl-1-benzothiophene, AldrichCPR;J-517355;Z1201618278

Chemical Property of 5-Chloro-3-methylbenzo[b]thiophene

Chemical Property:

• Vapor Pressure: 0.00641mmHg at 25°C
• Melting Point: 33 °C
• Boiling Point: 87 °C
• Flash Point: 163.1°C
• PSA: 28.24000
• Density: 1.293g/cm³
• LogP: 3.86310
• Storage Temp.: 2-8°C
• Solubility.: soluble in Methanol
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 181.9956991
• Heavy Atom Count: 11
• Complexity: 149

Purity/Quality:

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

5-Chloro-3-methylbenzo[b]thiophene ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CSC2=C1C=C(C=C2)Cl

Technology Process of 5-Chloro-3-methylbenzo[b]thiophene

There total 7 articles about 5-Chloro-3-methylbenzo[b]thiophene 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: 71.0%

→ 5-chloro-3-methylbenzo(b)thiophene (19404-18-3)

Guidance literature:

Reference yield: 52.0%

(p-chlorophenylthio)acetone (25784-83-2) → 5-chloro-3-methylbenzo(b)thiophene (19404-18-3) + 5-chloro-3-methyl-2-phenylbenzothiophen (51828-63-8)

Guidance literature:

With aluminium trichloride; In benzene; 1.) benzene, 0 deg C, 0.5 h, 2.) reflux, 3 h;

Reference yield: 45.0%

(p-chlorophenylthio)acetone (25784-83-2) → 5-chloro-3-methylbenzo(b)thiophene (19404-18-3)

Guidance literature:

With polyphosphoric acid; In chlorobenzene; for 19h; Reflux;

upstream raw materials:

(p-chlorophenylthio)acetone

chloroacetone

p-Chlorothiophenol

benzene

Downstream raw materials:

5-chloro-2-(4-chlorophenyl)-3-methylbenzo[b]thiophene

5-chloro-3-methyl-2-naphthalen-2-yl-benzo[b]thiophene

5-chloro-3-methyl-2-(3-nitrophenyl)-benzo[b]thiophene

1-[4-(5-chloro-3-methylbenzo[b]thiophen-2-yl)-phenyl]-propan-1-one

Refernces

• 1、 -. "Heterocyclic compounds". Paragraph 0141; 0142; 0145; 0146. . Retrieved 2016/11/07.
• 2、 Matsunaga, Nobuyuki,Kaku, Tomohiro,Itoh, Fumio,Tanaka, Toshimasa,Hara, Takahito,Miki, Hiroshi,Iwasaki, Masahiko,Aono, Tetsuya,Yamaoka, Masuo,Kusaka, Masami,Tasaka, Akihiro. "C17,20-lyase inhibitors I. Structure-based de novo design and SAR study of C17,20-lyase inhibitors.". . p. 2251 - 2273. Retrieved 2007/10/03.