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5421-46-5

Basic Information
CAS No.: 5421-46-5
Name: Acetic acid,2-mercapto-, ammonium salt (1:1)
Molecular Structure:
Molecular Structure of 5421-46-5 (Acetic acid,2-mercapto-, ammonium salt (1:1))
Formula: C2H7NO2S
Molecular Weight: 109.14
Synonyms: Aceticacid, mercapto-, monoammonium salt (8CI,9CI);Ammonium mercaptoacetate;Thiofaco A-50;Thioglycolicacid ammonium salt;
EINECS: 226-540-9
Density: 1.311g/cm3
Melting Point: -10oC
Boiling Point: 225.5 °C at 760 mmHg
Flash Point: 99.8 °C
Solubility: Miscible with water
Appearance: Clear colorless solution with characteristic odor
Hazard Symbols: T
Risk Codes: 25-43
Safety: 36/37-45-37-24
Transport Information:
PSA: 78.93000
LogP: -0.95770
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    Synonyms: Aceticacid,mercapto-,monoammoniumsalt;mercapto-aceticacimonoammoniumsalt;thiofacoa-50;thioglycolicacidammoniumsaltsol.;thioglycolicacidammoniumsaltsolution;thioglycollicacid,ammoniumsalt;usafmo-2;THIOGLYCOLIC ACID AMMONIUM SALT CAS: 5421

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Ammonium thioglycolate, with the CAS registry number 5421-46-5, is also known as Ammonium mercaptoacetate. It belongs to the product category of Industrial/Fine Chemicals. Its EINECS number is 226-540-9. This chemical's molecular formula is C2H7NO2S and molecular weight is 109.14. What's more, its systematic name is Ammonium sulfanylacetate. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from light. It is a reagent for the determination of iron and it is used in pharmaceutical industry. It is also used as a setting lotion and nutrient solution in cosmetics. This chemical can be prepared by mercaptoacetic acid and ammonium bicarbonate by neutralization reaction.

Physical properties of Ammonium thioglycolate are: (1)ACD/LogP: 0.089; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.00; (4)ACD/LogD (pH 7.4): -3.47; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 62.6 Å2; (13)Flash Point: 99.8 °C; (14)Enthalpy of Vaporization: 50.9 kJ/mol; (15)Boiling Point: 225.5 °C at 760 mmHg; (16)Vapour Pressure: 0.0314 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]C(=O)CS.[NH4+]
(2)Std. InChI: InChI=1S/C2H4O2S.H3N/c3-2(4)1-5;/h5H,1H2,(H,3,4);1H3
(3)Std. InChIKey: ZZTCCAPMZLDHFM-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 175mg/kg (175mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Journal of Pharmacology and Experimental Therapeutics. Vol. 97, Pg. 349, 1949.
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)   National Technical Information Service. Vol. AD277-689,
rabbit LD50 intravenous 100mg/kg (100mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Journal of Pharmacology and Experimental Therapeutics. Vol. 97, Pg. 349, 1949.
rat LD50 intraperitoneal 165mg/kg (165mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Journal of Pharmacology and Experimental Therapeutics. Vol. 97, Pg. 349, 1949.