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7648-01-3

Basic Information
CAS No.: 7648-01-3
Name: 3-ETHYLRHODANINE
Article Data: 15
Molecular Structure:
Molecular Structure of 7648-01-3 (3-ETHYLRHODANINE)
Formula: C5H7NOS2
Molecular Weight: 161.249
Synonyms: Rhodanine, 3-ethyl- (6CI,7CI,8CI);3-Ethyl-2-thioxothiazolidin-4-one;N-Ethylrhodanine;3-Ethylthiazolidin-4-one-2-thione;3-Ethylrhodamine;NSC 81656;
EINECS: 231-603-9
Density: 1.392 g/cm3
Melting Point: 36-39 °C(lit.)
Boiling Point: 230.524 °C at 760 mmHg
Flash Point: 93.218 °C
Appearance: yellow to orange-brown powder
Hazard Symbols: HarmfulXn
Risk Codes: 22-36/37/38
Safety: 26-36
PSA: 77.70000
LogP: 0.80450
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Reported in EPA TSCA Inventory.

Specification

The 3-Ethylrhodanine, with the CAS registry number 7648-01-3, is also known as 3-Ethylthiazolidin-4-one-2-thione. Its EINECS number is 231-603-9. This chemical's molecular formula is C5H7NOS2 and molecular weight is 161.24. What's more, its systematic name is 3-Ethyl-2-thioxo-1,3-thiazolidin-4-one. Its classification code is Drug / Therapeutic Agent. Its storage temperature is 0 - 6°C. Moreover, it should be protected from oxides.

Physical properties of 3-Ethylrhodanine are: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.45; (4)ACD/LogD (pH 7.4): 1.45; (5)ACD/BCF (pH 5.5): 7.45; (6)ACD/BCF (pH 7.4): 7.45; (7)ACD/KOC (pH 5.5): 146.48; (8)ACD/KOC (pH 7.4): 146.48; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 77.7 Å2; (13)Index of Refraction: 1.65; (14)Molar Refractivity: 42.273 cm3; (15)Molar Volume: 115.871 cm3; (16)Polarizability: 16.758×10-24cm3; (17)Surface Tension: 66.7 dyne/cm; (18)Density: 1.392 g/cm3; (19)Flash Point: 93.218 °C; (20)Enthalpy of Vaporization: 46.716 kJ/mol; (21)Boiling Point: 230.524 °C at 760 mmHg; (22)Vapour Pressure: 0.07 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(C(=S)SC1)CC
(2)Std. InChI: InChI=1S/C5H7NOS2/c1-2-6-4(7)3-9-5(6)8/h2-3H2,1H3
(3)Std. InChIKey: UPCYEFFISUGBRW-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03762,
mouse LD50 oral 940mg/kg (940mg/kg)   Farmatsevtichnii Zhurnal Vol. 17(1), Pg. 36, 1962.
rat LDLo intraperitoneal 150mg/kg (150mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 19, Pg. 558, 1969.