1-Benzothiophen-3-ylmethanol

Base Information

• Chemical Name: 1-Benzothiophen-3-ylmethanol
• CAS No.: 5381-24-8
• Molecular Formula: C9H8OS
• Molecular Weight: 164.228
• Hs Code.: 2934999090
• European Community (EC) Number: 829-226-5
• DSSTox Substance ID: DTXSID10380002
• Nikkaji Number: J1.953.865F
• Wikidata: Q27455116
• ChEMBL ID: CHEMBL3358210
• Mol file: 5381-24-8.mol

Synonyms:1-benzothiophen-3-ylmethanol;5381-24-8;Benzo[b]thiophen-3-ylmethanol;Benzo[b]thiophene-3-methanol;3-(Hydroxymethyl)benzo[b]thiophene;(1-benzothiophen-3-yl)methanol;CHEMBL3358210;benzothien-3-ylmethanol;CBZ-L-VALINEMETHYLESTER;benzo[b]thiophen-3-yl methanol;SCHEMBL2248829;3-hydroxymethylbenzo[b]thiophene;DTXSID10380002;CHEBI:194612;UYGMKSKKGSUAHB-UHFFFAOYSA-N;STR07371;BDBM50037885;MFCD02682007;AKOS009157899;1-Benzothien-3-ylmethanol, AldrichCPR;BP-10647;CS-0309112;FT-0607371;EN300-157942;F83612;J-519702;Q27455116;Z385370244;4W1

Chemical Property of 1-Benzothiophen-3-ylmethanol

Chemical Property:

• Vapor Pressure: 0.000103mmHg at 25°C
• Melting Point: 49-50 °C
• Refractive Index: 1.698
• Boiling Point: 324 °C at 760 mmHg
• PKA: 14.49±0.10(Predicted)
• Flash Point: 149.8 °C
• PSA: 48.47000
• Density: 1.294 g/cm³
• LogP: 2.39360
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 164.02958605
• Heavy Atom Count: 11
• Complexity: 138

Purity/Quality:

98%min ^*data from raw suppliers

3-(Hydroxymethyl)benzo[B]thiophene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=CS2)CO

Technology Process of 1-Benzothiophen-3-ylmethanol

There total 5 articles about 1-Benzothiophen-3-ylmethanol 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: 100.0%

benzothiophene-3-carboxaldehyde (5381-20-4) → benzo[b]thiophen-3-yl methanol (5381-24-8)

Guidance literature:

With sodium tetrahydroborate; In ethanol; at 20 ℃; for 1.5h;

DOI:10.1016/j.bmcl.2017.02.033

Reference yield: 6.0%

Benzo[b]thiophene (95-15-8,11095-43-5) → benzo[b]thiophen-3-yl methanol (5381-24-8) + benzo[b]thiophene-3-carboxylic acid (5381-25-9) + (-)-(1R)-3-methylbenzo[b]thiophene 1-oxide (185106-24-5) + (+)-(1S)-3-methylbenzo[b]thiophene 1-oxide

Guidance literature:

With Pseudomonas putida NCIMB 8859; optical yield given as %ee; Microbiological reaction; Enzymatic reaction;

DOI:10.1039/c1ob06678a

Reference yield:

benzo[b]thiophene-3-carboxylic acid (5381-25-9) → benzo[b]thiophen-3-yl methanol (5381-24-8)

Guidance literature:

With lithium aluminium tetrahydride; diethyl ether;

DOI:10.1021/ja01176a079

upstream raw materials:

benzo[b]thiophene-3-carboxylic acid

methyl benzothiophene-3-carboxylate

benzothiophene-3-carboxaldehyde

Benzo[b]thiophene

Downstream raw materials:

benzothiophene-3-carboxaldehyde

C₁₅H₁₁IOS