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| CAS No.: | 16960-39-7 |
|---|---|
| Name: | N-[(Aminocarbonyl)oxy]ethanimidothioic acid methyl ester |
| Molecular Structure: | |
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| Formula: | C4H8 N2 O2 S |
| Molecular Weight: | 148.186 |
| Synonyms: | Acetimidicacid, N-(carbamoyloxy)thio-, methyl ester (8CI); Du Pont 1642; EI 1642; MethylN-(carbamoyloxy)thioacetimidate; Methyl O-(carbamyl)thiolacetohydroxamate;Methyl O-carbamoylthiolacetohydroxamate; S-MethylN-(carbamoyloxy)thioacetimidate |
| Density: | 1.29g/cm3 |
| Boiling Point: | 238.7°Cat760mmHg |
| Flash Point: | 98.1°C |
| Safety: | Poison by ingestion. Moderately toxic by skin contact. Used as an insecticide. When heated to decomposition it emits very toxic fumes of SOx and NOx. See also ALDEHYDES. |
| PSA: | 90.97000 |
| LogP: | 1.29190 |
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Chemistry
Molecule structure of Methyl N-(carbamoyloxy)thioacetimidate (CAS NO.16960-39-7):
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IUPAC Name: Methyl (1Z)-N-carbamoyloxyethanimidothioate
Molecular Weight: 148.18352 g/mol
Molecular Formula: C4H8N2O2S
Density: 1.29 g/cm3
Boiling Point: 238.7 °C at 760 mmHg
Flash Point: 98.1 °C
Index of Refraction: 1.533
Molar Refractivity: 35.62 cm3
Molar Volume: 114.7 cm3
Polarizability: 14.12×10-24 cm3
Surface Tension: 43.7 dyne/cm
Enthalpy of Vaporization: 47.55 kJ/mol
Vapour Pressure: 0.0419 mmHg at 25 °C
XLogP3: 0.2
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 3
Tautomer Count: 2
Exact Mass: 148.030648
MonoIsotopic Mass: 148.030648
Topological Polar Surface Area: 64.7
Heavy Atom Count: 9
Complexity: 135
Canonical SMILES: CC(=NOC(=O)N)SC
Isomeric SMILES: C/C(=N/OC(=O)N)/SC
InChI: InChI=1S/C4H8N2O2S/c1-3(9-2)6-8-4(5)7/h1-2H3,(H2,5,7)/b6-3-
InChIKey of Methyl N-(carbamoyloxy)thioacetimidate (CAS NO.16960-39-7): VCFUBFMWDABVJZ-UTCJRWHESA-N
Toxicity Data With Reference
| 1. | orl-rat LDLo:60 mg/kg | 28ZEAL Pesticide Index. 5 (1976),104. | ||
| 2. | skn-rbt LDLo:3400 mg/kg | 28ZEAL Pesticide Index. 5 (1976),104. |
Safety Profile
Poison by ingestion. Moderately toxic by skin contact. Used as an insecticide. When heated to decomposition it emits very toxic fumes of SOx and NOx. See also ALDEHYDES.
Specification
Methyl N-(carbamoyloxy)thioacetimidate (CAS NO.16960-39-7) is also named as AI3-27411 ; BRN 2960550 ; Du Pont 1642 ; Dupont insecticide 1642 ; EI-1642 ; ENT-27,411 ; Ethanimidothioic acid, N-((aminocarbonyl)oxy)-, methyl ester ; NSC 191001 ; Acetaldehyde, methylthio-, O-(carbamoyl)oxime .