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507-09-5

Basic Information
CAS No.: 507-09-5
Name: Thioacetic acid
Article Data: 61
Molecular Structure:
Molecular Structure of 507-09-5 (Thioacetic acid)
Formula: C2H4OS
Molecular Weight: 76.1192
Synonyms: Aceticacid, thio- (7CI,8CI);Acetyl mercaptan;Ethanethiolic acid;Methanecarbothiolic acid;Monothioacetic acid;Thiacetic acid;Ethanethioic acid;
EINECS: 208-063-8
Density: 1.046 g/cm3
Melting Point: -17 °C
Boiling Point: 93 °C at 760 mmHg
Flash Point: 11.1 °C
Solubility: 27 g/L (15 °C) (hydrolyse) in water
Appearance: clear,yellow liquid with a strong, unpleasant odor
Hazard Symbols: FlammableF,CorrosiveC
Risk Codes: 11-34-22
Safety: 9-16-26-36/37/39-45
Transport Information: UN 2436 3/PG 2
PSA: 55.87000
LogP: 0.46270
Synthetic route
64-19-7

acetic acid

507-09-5

thioacetic acid

Conditions
ConditionsYield
With tetraphosphorus decasulfide; triphenyl antimony oxide In benzene at 40℃; for 1h;92%
With Lawessons reagent In acetonitrile at 100℃; for 0.25h; Inert atmosphere; Microwave irradiation;
75-36-5

acetyl chloride

507-09-5

thioacetic acid

Conditions
ConditionsYield
With N,N-dimethylthioformamide; hydrogen sulfide In dichloromethane at 25℃;90%
463-51-4

Ketene

507-09-5

thioacetic acid

Conditions
ConditionsYield
With hydrogen sulfide; triethylamine In butan-1-ol at -10 - -5℃;65%

C8H12O4S4(75)Se

507-09-5

thioacetic acid

Conditions
ConditionsYield
With hydrogenchloride; 75Se-sodium selenite; sodium acetate at 5℃; for 0.833333h; Equilibrium constant; pH= 2.9; apparent equilibrium constant;
With hydrogenchloride; 75Se-sodium selenite; sodium acetate at 5℃; for 0.833333h; Equilibrium constant; pH= 1.3; apparent equilibrium constant;
3232-39-1

acetyl sulfide

A

463-51-4

Ketene

B

74-93-1

methylthiol

C

463-58-1

carbon oxide sulfide

D

1534-08-3

S-methyl thiolacetate

E

507-09-5

thioacetic acid

F

H2S

H2S

Conditions
ConditionsYield
In chlorobenzene at 256.2℃; Rate constant; Product distribution; Thermodynamic data; log A, Ea; several temperatures;
72678-98-9

2-(2-furyl)-1,3-thiazolide-4-carboxylic acid

A

4437-20-1

furfuryl disulfide

B

98-02-2

2-thiolomethyl-furan

C

507-09-5

thioacetic acid

Conditions
ConditionsYield
With baker's yeast; phosphate buffer at 30℃; for 168h; Product distribution; Further Variations:; pH-values; substrate concentration; aerobic or anaerobic mode;
With baker's yeast; phosphate buffer at 30℃; for 24h; pH=8.0; anaerobic;A n/a
B 37 % Chromat.
C n/a
7783-06-4

hydrogen sulfide

108-24-7

acetic anhydride

507-09-5

thioacetic acid

Conditions
ConditionsYield
byproducts: acetic acid; in the presence of sodium hydroxide;
byproducts: acetic acid; in the presence of sodium hydroxide;
504-64-3

carbon suboxide

507-09-5

thioacetic acid

Conditions
ConditionsYield
With hydrogen sulfide In not given use of excess H2S;;

hydrgensulfide(1-)

75-36-5

acetyl chloride

507-09-5

thioacetic acid

Conditions
ConditionsYield
Kinetics; byproducts: Cl(1-); in gas phase;
Kinetics; byproducts: Cl(1-); in gas phase;

hydrgensulfide(1-)

506-96-7

Acetyl bromide

507-09-5

thioacetic acid

Conditions
ConditionsYield
Kinetics; byproducts: Br(1-); in gas phase;
Kinetics; byproducts: Br(1-); in gas phase;
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Specification

The Thioacetic acid, with the CAS registry number 507-09-5,is also known as Thiolacetic acid; Ethanethioic acid. It belongs to the product categories of Organic matters.Its EINECS number is 208-063-8. This chemical's molecular formula is C2H4OS and molecular weight is 76.11. What's more,Its systematic name is Thioacetic acid.It is a colourless fuming liquid with an unpleasant odour which is stable,flammable,incompatible with metals,strong oxidizing agents.It is used in organic chemistry for the introduction of thiol groups in molecules. In one application, it is used with AIBN in a free radical mediated nucleophilic addition to an exocyclic alkene forming a thioester.

Physical properties about Thioacetic acid are:
(1)ACD/LogP:  0.528; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  -1.03; (4)ACD/LogD (pH 7.4):  -2.75; (5)ACD/BCF (pH 5.5):  1.00; (6)ACD/BCF (pH 7.4):  1.00; (7)ACD/KOC (pH 5.5):  1.27; (8)ACD/KOC (pH 7.4):  1.00; (9)#H bond acceptors:  1; (10)#H bond donors:  0; (11)#Freely Rotating Bonds:  0; (12)Index of Refraction:  1.442; (13)Molar Refractivity:  19.241 cm3; (14)Molar Volume:  72.717 cm3; (15)Surface Tension:  28.9309997558594 dyne/cm; (16)Density:  1.047 g/cm3; (17)Flash Point:  11.111 °C; (18)Enthalpy of Vaporization:  33.279 kJ/mol; (19)Boiling Point:  92.999 °C at 760 mmHg; (20)Vapour Pressure:  50.4099998474121 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C(S)C;
(2)Std. InChI:InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4);
(3)Std. InChIKey:DUYAAUVXQSMXQP-UHFFFAOYSA-N.

Safety Information of Thioacetic acid:
The Thioacetic acid is highly flammable and harmful if swallowed.It may causes burns.So it should keep container in a well-ventilated place and away from sources of ignition. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) .When you use it wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

The toxicity data of Thioacetic acid are as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 75mg/kg (75mg/kg)   National Technical Information Service. Vol. AD691-490,