Name: Methyl thioglycolate
SKU: 2365-48-2

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Basic Information

Molecular Structure:
CAS No.:	2365-48-2
Name:	Methyl thioglycolate
Article Data:	23

Formula:	C₃H₆ O₂S
Molecular Weight:	106.145
Synonyms:	Acetic acid,mercapto-, methyl ester (6CI,7CI,8CI,9CI);2-Mercaptoacetic acid methyl ester;Mercaptoacetic acid methyl ester;Methyl 2-mercaptoacetate;Methylmercaptoacetate;Methyl thioglycolate;Methyl a-mercaptoacetate;NSC 75117;Thioglycolic acid methylester;
EINECS:	219-121-7
Density:	1.187
Melting Point:	-24 ºC
Boiling Point:	42-43 ºC (10 mmHg)
Flash Point:	56 ºC
Solubility:	40 g/L (20 ºC) in water
Appearance:	colorless or palegreen liquid
Hazard Symbols:
Risk Codes:	R10;R20/22;R25;R36/37/38
Safety:	Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of SO_x. See also MERCAPTANS and ESTERS.
Transport Information:	UN 1992 3/PG 3
PSA:	65.10000
LogP:	0.08920

Synthetic route

: 67-56-1
methanol

: 68-11-1
mercaptoacetic acid

: 2365-48-2
Methyl thioglycolate

Conditions

Conditions	Yield
With sulfuric acid for 4h; Reflux;	95%
With sulfuric acid for 4h; Reflux;	94%
at 40℃; for 3h; Temperature;	88.74%

: 84495-75-0
(N-Phenyl-formimidoylsulfanyl)-acetic acid methyl ester

A: 68-11-1
mercaptoacetic acid

B: 2365-48-2
Methyl thioglycolate

Conditions

Conditions	Yield
With hydrogenchloride In water Ambient temperature;	A 3% B 93%

: 1665-64-1
methyl bis(thioacetate)

: 2365-48-2
Methyl thioglycolate

Conditions

Conditions	Yield
With magnesium In methanol for 2h; Ambient temperature;	85%

: 67-56-1
methanol

: 16312-21-3
3-methyl-thiazolidine-2,4-dione

: 2365-48-2
Methyl thioglycolate

Conditions

Conditions	Yield
at 25℃; Rate constant; different sodium methoxide concentration;

: 122801-33-6
C18H18NO5S(1-)

A: 96746-56-4
(E)-β-Methoxy-α-nitrostilbene

B: 2365-48-2
Methyl thioglycolate

Conditions

Conditions	Yield
In water; dimethyl sulfoxide at 20℃; Equilibrium constant; Rate constant; ionic strength 0.5 M KCl;

: [(6-Hydroxy-2,2-dimethyl-4-oxo-4H-[1,3]dioxin-5-yl)-methoxy-phenyl-methylsulfanyl]-acetic acid methyl ester

A: 2365-48-2
Methyl thioglycolate

B: 212068-02-5
methoxybenzylidene Meldrum's acid

Conditions

Conditions	Yield
In water; dimethyl sulfoxide at 20℃; Rate constant; Equilibrium constant;

: 7-[(1R,2R)-2-((E)-(S)-3-Hydroxy-oct-1-enyl)-3-methoxycarbonylmethylsulfanyl-5-oxo-cyclopentyl]-heptanoic acid methyl ester

A: 16887-11-9
prostaglandin A1 methyl ester

B: 2365-48-2
Methyl thioglycolate

Conditions

Conditions	Yield
With deuterio phosphate buffer In d(4)-methanol at 25℃; pH=7.4; Equilibrium constant; Elimination;

: 7-[(2R,3R)-2-((E)-(S)-3-Hydroxy-oct-1-enyl)-3-methoxycarbonylmethylsulfanyl-5-oxo-cyclopent-(E)-ylidene]-heptanoic acid methyl ester

A: 2365-48-2
Methyl thioglycolate

B: 92711-55-2
Δ7-prostaglandin A1 methyl ester

Conditions

Conditions	Yield
With deuterio phosphate buffer In d(4)-methanol at 25℃; pH=7.4; Equilibrium constant; Elimination;

: C16H17O6S(1-)

A: 1214-54-6
5-benzylidene Meldrum's acid

B: 2365-48-2
Methyl thioglycolate

C: [(2,2-dimethyl-4,6-dioxo-[1,3]dioxan-5-yl)-phenyl-methylsulfanyl]-acetic acid methyl ester

Conditions

Conditions	Yield
With hydrogenchloride In water; dimethyl sulfoxide at 20℃; Kinetics; Further Variations:; pH-values; Elimination; protonation;

...Expand

: 771490-16-5
3-(4-hydroxy-phenyl)-2-(2-mercapto-acetylamino)-N-methyl-propionamide

SuccN-EELRRRLEELRRRRGG-SCH2C(O)-OMe: SuccN-EELRRRLEELRRRRGG-SCH2C(O)-OMe

A SuccN-EELRRRLEELRRRRGG-SCH2C(O)-YNHMe: SuccN-EELRRRLEELRRRRGG-SCH2C(O)-YNHMe

B: 2365-48-2
Methyl thioglycolate

Conditions

Conditions	Yield
In phosphate buffer for 3h; pH=7.0; Equilibrium constant;

...Expand

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

With the cas registry number 2365-48-2, methylmercaptoacetate is a kind of clear colourless liquid. Its IUPAC name is methyl 2-sulfanylacetate and the systematic name is methyl sulfanylacetate. This chemical is sensitive to air and is insoluble in water while soluble in carbinol, alcohol and benzene and other organic solvent. As to its usage, it is the raw material of phytocide Thifensulfuron Methyl and it could be often used as the pharmaceutic intermediate.

The physical properties of this chemical are as follows: (1)(1)ACD/LogP: 0.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.65; (4)ACD/LogD (pH 7.4): 0.59; (5)ACD/BCF (pH 5.5): 1.84; (6)ACD/BCF (pH 7.4): 1.6; (7)ACD/KOC (pH 5.5): 53.8; (8)ACD/KOC (pH 7.4): 46.86; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 51.6; (13)Index of Refraction: 1.448; (14)Molar Refractivity: 25.61 cm³; (15)Molar Volume: 95.5 cm³; (16)Polarizability: 10.15 ×10^-24cm³; (17)Surface Tension: 32.4 dyne/cm; (18)Density: 1.11 g/cm³; (19)Flash Point: 35 °C; (20)Enthalpy of Vaporization: 38.88 kJ/mol; (21)Boiling Point: 151.9 °C at 760 mmHg; (22)Vapour Pressure: 3.58 mmHg at 25°C; (23)Exact Mass: 106.00885; (24)MonoIsotopic Mass: 106.00885; (25)Topological Polar Surface Area: 27.3; (26)Heavy Atom Count: 6; (27)Formal Charge: 0; (28)Complexity: 52.8.

Use of this chemical: methylmercaptoacetate could react with formaldehyde to produce chloromethylsulfanyl-acetic acid methyl ester, with the following condition: reagent: hydrogen chloride; reaction temp.: 0 °C.

When you are dealing with this kind of chemical, you should be much more careful and then take some measures to protect yourself. For one thing, it is harmful which may cause damage to health. And it is irritating to eyes, respiratory system and skin. If by inhalation or swallowed, it will be very dangerous. For another thing, it is toxic which may at low levels cause damage to health. Therefore, you should firstly wear suitable protective clothing, gloves and eye/face protection. And then take some instructions while meeting with the following conditions. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice; If in case of accident or if you feel unwell, seek medical advice immediately (show label where possible); After contacting with skin, wash immediately with plenty of ... (to be specified by the manufacturer).

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: COC(=O)CS
(2)InChI: InChI=1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3
(3)InChIKey: MKIJJIMOAABWGF-UHFFFAOYSA-N

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	100mg/kg (100mg/kg)		National Technical Information Service. Vol. AD277-689,
rat	LD50	intraperitoneal	252mg/kg (252mg/kg)		Zeitschrift fuer die Gesamte Hygiene und Ihre Grenzgebiete. Vol. 20, Pg. 575, 1974.
rat	LD50	oral	84mg/kg (84mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR SKIN AND APPENDAGES (SKIN): HAIR: OTHER	National Technical Information Service. Vol. OTS0570921

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Consensus Reports

Specification