2-Methyl-1-benzothiophene-3-carbaldehyde

Base Information

• Chemical Name: 2-Methyl-1-benzothiophene-3-carbaldehyde
• CAS No.: 30446-99-2
• Molecular Formula: C10H8OS
• Molecular Weight: 176.239
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10396264
• Nikkaji Number: J1.873.703E
• Wikidata: Q82196884
• Mol file: 30446-99-2.mol

Synonyms:30446-99-2;2-methyl-1-benzothiophene-3-carbaldehyde;2-methylbenzo[b]thiophene-3-carbaldehyde;MFCD01651753;CHEMBRDG-BB 4012562;Benzo[b]thiophene-3-carboxaldehyde, 2-methyl-;2-Methylbenzo[b]thiophene-3-carboxaldehyde;SCHEMBL1093585;DTXSID10396264;GDAUIGNXYBQHNU-UHFFFAOYSA-N;AKOS006283719;AS-46988;SY239400;2-Methyl-benzo[b]thiophene-3-carbaldehyde;CS-0072853;FT-0727171;EN300-185472;F11142;F2167-9493;Z1162445919

Chemical Property of 2-Methyl-1-benzothiophene-3-carbaldehyde

Chemical Property:

• Vapor Pressure: 0.00035mmHg at 25°C
• Melting Point: 97-98 °C(Solv: ethanol (64-17-5))
• Boiling Point: 318.9oC at 760 mmHg
• Flash Point: 146.7oC
• PSA: 45.31000
• Density: 1.25g/cm3
• LogP: 3.02220
• 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: 181

Purity/Quality:

97% ^*data from raw suppliers

2-Methyl-1-benzothiophene-3-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C2=CC=CC=C2S1)C=O

Technology Process of 2-Methyl-1-benzothiophene-3-carbaldehyde

There total 3 articles about 2-Methyl-1-benzothiophene-3-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: 98.0%

2-Methylbenzothiophene (1195-14-8) + Dichloromethyl methyl ether (4885-02-3) → 2-methylbenzo[b]thiophene-3-carboxaldehyde (30446-99-2)

Guidance literature:

With tin(IV) chloride; In dichloromethane;

Reference yield:

Benzo[b]thiophene (95-15-8,11095-43-5) → 2-methylbenzo[b]thiophene-3-carboxaldehyde (30446-99-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: n-butyllithium / tetrahydrofuran; cyclohexane / 1 h / -78 °C

1.2: 0.5 h / -78 - 0 °C

2.1: tin(IV) chloride / dichloromethane / 0.5 h / 0 - 20 °C

With n-butyllithium; tin(IV) chloride; In tetrahydrofuran; dichloromethane; cyclohexane;

DOI:10.1002/chem.201604562

Reference yield:

→ 2-methylbenzo[b]thiophene-3-carboxaldehyde (30446-99-2)

Guidance literature:

2-Methylbenzothien-3-ylmagnesiumbromid, Orthoameisensaeuretriethylester;

upstream raw materials:

2-Methylbenzothiophene

Dichloromethyl methyl ether

Benzo[b]thiophene

Downstream raw materials:

(2-methyl-1,3-dioxo-2,3,3a,4,10,10a-hexahydro-1H-9-thia-2-aza-cyclopenta[b]fluoren-4-yl)-carbamic acid benzyl ester

C₂₁H₂₁N₃O₄S

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