Methyl-3-mercaptopropionat

METHYL 3-MERCAPTOPROPANOATE · Methyl 3-sulfanylpropanoate · Methyl mercaptopropionate · 3-MERCAPTOPROPIONIC ACID METHYL ESTER · Mercaptomethyl · Methyl 3-thiopropanoate · Methyl 3-mercaptopro · Zavegepant Impurity 61

https://huagongshe.com/de/chemical/18050

Molekülstruktur von Methyl-3-mercaptopropionat

Identifikatoren & physikalische Daten

CAS No.	2935-90-2
Summenformel	C4H8O2S
Durchschnittliche Molmasse	120,17 g/mol
Monoisotopische Masse	120,0245005 g/mol
SMILES	COC(=O)CCS
InChIKey	LDTLDBDUBGAEDT-UHFFFAOYSA-N
PubChem CID	18050
ChEMBL	CHEMBL3188420
EC No.	220-912-4
DTXSID	DTXSID6027509
Lokaler Name	Methyl-3-mercaptopropionat

Chemische & physikalische Eigenschaften

XLogP	0,3
Polarare Oberfläche (TPSA)	27,3
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	3
Schwere Atome	7
Formalladung	0
Komplexität	62,7
Stoffklassen	Other Classes -> Sulfur Compounds
SpringerMaterials Properties	Optical coefficient
Food Contact Substances	FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description	LiquidColorless liquid with a stench[Alfa Aesar MSDS]
Schmelzpunkt	38 °C(Solv: ethyl ether (60-29-7)ligroine (8032-32-4))
Siedepunkt	54-55 °C/14 mmHg (lit.)
Dichte	1.085 g/mL at 25 °C (lit.)
Brechungsindex	n20/D 1.464(lit.)
Flammpunkt	140 °F
Lagerbedingungen	Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit	soluble in Chloroform, Ethyl AcetateSoluble in water.
pKa (Säurekonstante)	9.17±0.25(Predicted)
Aggregatzustand	Liquid
Farbe	Clear colorless
BRN	1742952
InChI	1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3
InChIKey	LDTLDBDUBGAEDT-UHFFFAOYSA-N
SMILES	COC(=O)CCS
LogP (Verteilungskoeffizient)	0.870 (est)
CAS Datenbank	2935-90-2(CAS DataBase Reference)
NIST chemische Informationen	Propanoic acid, 3-mercapto-, methyl ester(2935-90-2)
EPA chemische Informationen	Propanoic acid, 3-mercapto-, methyl ester (2935-90-2)

Sicherheit & Vorschriften

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 5.3% (5 of 94) of reports.DangerH226 (47.9%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P320, P321, P330, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 94 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Chemical: Propanoic acid, 3-mercapto-, methyl esterPropanoic acid, 3-mercapto-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 3-mercapto-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 13-06-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/12448Methyl-3-mercaptopropionate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Gefahrenübersicht	Causes tremor, convulsions, and dyspnea in inhalation lethal-concentration studies of rats[RTECS] Toxic by inhalation and ingestionA skin and strong eye irritant[Alfa Aesar MSDS]
Hazard Classes and Categories	Flam. Liq. 3 (47.9%)
Unerwünschte Wirkungen	Neurotoxin - Other CNS neurotoxin
Non-Human Toxicity Excerpts	METHYL 3-MERCAPTOPROPIONATE WAS A WEAK, COMPETITIVE INHIBITOR OF GLYOXALASE I (EC 4.4.1.5), BUT HAD NO SIGNIFICANT ACTIVITY AGAINST L1210 LYMPHOID LEUKEMIA IN MICE.
Toxicity Data	LC50 (rat) = 1,720 mg/m3/4h
F	13

Anwendungen & Verwendung

Beschreibung

Methyl 3-mercaptopropionate is a thiol compound that can be used as a photochemical functionalisation reagent. For example, it enables photochemical functionalisation of 1,4-polymyrcene compounds via the reversibility of thiol-alkene reactions. It is also frequently employed as a spectroscopic probe molecule in molecular dynamics studies.

Verwenden

Methyl 3-Mercaptopropionate is used in the synthesis of thioisoindolinones.