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N-(Tetrahydro-2-oxo-3-thienyl)-acetamide

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Name

N-(Tetrahydro-2-oxo-3-thienyl)-acetamide

EINECS 214-793-8
CAS No. 1195-16-0 Density 1.263 g/cm3
PSA 71.47000 LogP 0.54550
Solubility N/A Melting Point 109-111 °C
Formula C6H9NO2S Boiling Point 427.265 °C at 760 mmHg
Molecular Weight 159.209 Flash Point 212.202 °C
Transport Information UN 2811 6.1/PG 3 Appearance N/A
Safety 22-24/25-45-36-26 Risk Codes 25-36/37/38
Molecular Structure Molecular Structure of 1195-16-0 (N-(Tetrahydro-2-oxo-3-thienyl)-acetamide) Hazard Symbols ToxicT,IrritantXi
Synonyms

DL-3-(Acetylamino)tetrahydro-2-thiophenone;DL-N-Acetylhomocysteinethiolactone;N-(Tetrahydro-2-oxo-3-thienyl)acetamide;N-Acetyl-DL-homocysteinethiolactone;N-Acetylhomocysteine thiolactone;NSC 22878;Thioxidrene;a-Acetamido-g-thiobutyrolactone;Butyricacid, 2-acetamido-4-mercapto-, g-(thio lactone) (6CI);2-Acetamido-4-mercaptobutyric acid thiolactone;AHCTL;BO 714;Citiolase;Citiolone;

Article Data 7

N-(Tetrahydro-2-oxo-3-thienyl)-acetamide Consensus Reports

Reported in EPA TSCA Inventory.

N-(Tetrahydro-2-oxo-3-thienyl)-acetamide Specification

The N-(Tetrahydro-2-oxo-3-thienyl)-acetamide with CAS registry number of 1195-16-0 is also known as N-Acetylhomocysteine thiolactone. The IUPAC name is N-(2-Oxothiolan-3-yl)acetamide. Its EINECS registry number is 214-793-8. In addition, the formula is C6H9NO2S and the molecular weight is 159.21.

Physical properties about N-(Tetrahydro-2-oxo-3-thienyl)-acetamide are: (1)ACD/LogP: -0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.8; (4)ACD/LogD (pH 7.4): -0.8; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.74; (8)ACD/KOC (pH 7.4): 8.74; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.68Å2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 39.65 cm3; (15)Molar Volume: 126 cm3; (16)Polarizability: 15.72×10-24cm3; (17)Surface Tension: 46.7 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 212.2 °C; (20)Enthalpy of Vaporization: 68.22 kJ/mol; (21)Boiling Point: 427.3 °C at 760 mmHg; (22)Vapour Pressure: 1.66E-07 mmHg at 25 °C

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. What's more, it's toxic if swallowed. During using it, wear suitable protective clothing. Besides, do not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you feel unwell seek or accident happens medical advice immediately.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(=O)NC1CCSC1=O
2. InChI: InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)
3. InChIKey: NRFJZTXWLKPZAV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 1200mg/kg (1200mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 72, 1958.
rat LD50 intraperitoneal 1950mg/kg (1950mg/kg)   "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 362, 1989.

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