Methyl 4-isothiocyanatobutanoate

Base Information

• Chemical Name: Methyl 4-isothiocyanatobutanoate
• CAS No.: 62210-26-8
• Molecular Formula: C6H9NO2S
• Molecular Weight: 159.209
• Hs Code.: 2930909090
• European Community (EC) Number: 871-688-5
• DSSTox Substance ID: DTXSID40407074
• Nikkaji Number: J2.366.237J
• Mol file: 62210-26-8.mol

Synonyms:methyl 4-isothiocyanatobutanoate;62210-26-8;METHYL4-ISOTHIOCYANATOBUTANOATE;methyl 4-isothiocyanatobutyrate;SCHEMBL13664664;DTXSID40407074;MFCD00060423;AKOS009031282;BS-38345;EN300-13314

Chemical Property of Methyl 4-isothiocyanatobutanoate

Chemical Property:

• Vapor Pressure: 0.0297mmHg at 25°C
• Boiling Point: 244.8°C at 760 mmHg
• Flash Point: 101.9°C
• PSA: 70.75000
• Density: 1.09g/cm³
• LogP: 1.04240
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 159.03539970
• Heavy Atom Count: 10
• Complexity: 152

Purity/Quality:

97% ^*data from raw suppliers

methyl4-isothiocyanatobutanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)CCCN=C=S

Technology Process of Methyl 4-isothiocyanatobutanoate

There total 5 articles about Methyl 4-isothiocyanatobutanoate 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: 80.0%

carbon disulfide (75-15-0,12122-00-8) + methyl γ-aminobutyrate hydrochloride (13031-60-2) → 4-isothiocyanato-butyric acid methyl ester (62210-26-8)

Guidance literature:

carbon disulfide; methyl γ-aminobutyrate hydrochloride; With triethylamine; In dichloromethane;

With methyl chloroformate; In dichloromethane; for 4h; Reflux;

DOI:10.1002/jms.1702

Reference yield: 75.0%

thiophosgene (463-71-8) + methyl γ-aminobutyrate hydrochloride (13031-60-2) → 4-isothiocyanato-butyric acid methyl ester (62210-26-8)

Guidance literature:

With sodium hydrogencarbonate; In water;

DOI:10.1016/j.tet.2016.07.061

Reference yield:

triethylamine (121-44-8) + methyl 4-aminobutyrate (3251-07-8) → 4-isothiocyanato-butyric acid methyl ester (62210-26-8)

Guidance literature:

With carbon disulfide; dichloromethane; chloroform; und Behandeln des Reaktionsprodukts mit Chlorokohlensaeure-aethylester;

DOI:10.1021/ja01546a035

upstream raw materials:

methyl γ-aminobutyrate hydrochloride

triethylamine

methyl 4-aminobutyrate

carbon disulfide

Downstream raw materials:

4-(N'-phenyl-thioureido)-butyric acid methyl ester

Refernces

• 1、 Dreiocker, Frank,Mueller, Mathias Q.,Sinz, Andrea,Schaefer, Mathias. "Collision-induced dissociative chemical cross-linking reagent for protein structure characterization: Applied Edman chemistry in the gas phase". experimental part. p. 178 - 189. Retrieved 2010/08/22.
• 2、 -. "Novel derivatives of benzimidazole and imidazo-pyridine and their use as medicaments". Page/Page column 12-14. . Retrieved 2008/06/13.