5-Methyl-1-benzothiophene-2-carbaldehyde

Base Information

• Chemical Name: 5-Methyl-1-benzothiophene-2-carbaldehyde
• CAS No.: 27035-41-2
• Molecular Formula: C₁₀H₈OS
• Molecular Weight: 176.239
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10383396
• Nikkaji Number: J3.548.764F
• Wikidata: Q82175088
• ChEMBL ID: CHEMBL3358203
• Mol file: 27035-41-2.mol

Synonyms:5-methyl-1-benzothiophene-2-carbaldehyde;27035-41-2;5-methylbenzo[b]thiophene-2-carbaldehyde;5-Methyl-benzo[b]thiophene-2-carbaldehyde;CHEMBL3358203;5-methyl-benzo[ b ]thiophene-2-carbaldehyde;SCHEMBL1397680;DTXSID10383396;BDBM50037715;MFCD05865141;AKOS006222266;AS-6212;5-methylbenzo[b]thiophene-2-carboxaldehyde;5-methyl-1-benzothiophene-2-carboxaldehyde;5-methyl-1-benzo[b]thiophene-2-carbaldehyde;BB 0262141;CS-0100018;FT-0692765;J3.548.764F;EN300-7816642;A818862;J-016654;5-methyl-1-benzothiophene-2-carbaldehyde, AldrichCPR;Z1201623233

Chemical Property of 5-Methyl-1-benzothiophene-2-carbaldehyde

Chemical Property:

• Vapor Pressure: 0.000349mmHg at 25°C
• Melting Point: 98 °C
• Refractive Index: 1.692
• Boiling Point: 319°Cat760mmHg
• Flash Point: 146.7°C
• PSA: 45.31000
• Density: 1.25g/cm³
• LogP: 3.02220
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 176.02958605
• Heavy Atom Count: 12
• Complexity: 181

Purity/Quality:

98%Min ^*data from raw suppliers

5-Methyl-benzo[b]thiophene-2-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)SC(=C2)C=O

Technology Process of 5-Methyl-1-benzothiophene-2-carbaldehyde

There total 2 articles about 5-Methyl-1-benzothiophene-2-carbaldehyde 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: 86.0%

5-methylthianaphthene (14315-14-1) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 5-Methylbenzothiophen-2-carbaldehyd (27035-41-2)

Guidance literature:

5-methylthianaphthene; N,N-dimethyl-formamide; With tris(trimethylsilyl)amine; tetramethylammonium fluoride; at 20 ℃; for 24h; Inert atmosphere; Sealed tube;

With hydrogenchloride; In water; at 20 ℃; for 1.5h;

DOI:10.1021/acs.oprd.8b00247

Reference yield:

→ 5-Methylbenzothiophen-2-carbaldehyd (27035-41-2)

Guidance literature:

1) 5-Methyl-benzothiophen in Ae., n-Butyllithium (-40grad), 2) Addition zu DMF in Ae.;

DOI:10.1039/j39700001013

Reference yield:

5-Methylbenzothiophen-2-carbaldehyd (27035-41-2) + O,O-diethyl benzylphosphonate (1080-32-6) → 5-methyl-2-styrylbenzothiophene (84258-73-1)

Guidance literature:

With sodium hydride; Yield given. Multistep reaction;

upstream raw materials:

5-methylthianaphthene

N,N-dimethyl-formamide

Downstream raw materials:

5-methyl-2-styrylbenzothiophene

Refernces