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CAS No.: | 507-09-5 |
---|---|
Name: | Thioacetic acid |
Article Data: | 61 |
Molecular Structure: | |
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: | F,C |
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 |
Conditions | Yield |
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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; |
Conditions | Yield |
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With N,N-dimethylthioformamide; hydrogen sulfide In dichloromethane at 25℃; | 90% |
Conditions | Yield |
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With hydrogen sulfide; triethylamine In butan-1-ol at -10 - -5℃; | 65% |
thioacetic acid
Conditions | Yield |
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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; |
acetyl sulfide
A
Ketene
B
methylthiol
C
carbon oxide sulfide
D
S-methyl thiolacetate
E
thioacetic acid
Conditions | Yield |
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In chlorobenzene at 256.2℃; Rate constant; Product distribution; Thermodynamic data; log A, Ea; several temperatures; |
2-(2-furyl)-1,3-thiazolide-4-carboxylic acid
A
furfuryl disulfide
B
2-thiolomethyl-furan
C
thioacetic acid
Conditions | Yield |
---|---|
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 |
Conditions | Yield |
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byproducts: acetic acid; in the presence of sodium hydroxide; | |
byproducts: acetic acid; in the presence of sodium hydroxide; |
Conditions | Yield |
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With hydrogen sulfide In not given use of excess H2S;; |
Conditions | Yield |
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Kinetics; byproducts: Cl(1-); in gas phase; | |
Kinetics; byproducts: Cl(1-); in gas phase; |
Conditions | Yield |
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Kinetics; byproducts: Br(1-); in gas phase; | |
Kinetics; byproducts: Br(1-); in gas phase; |
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, |