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| CAS No.: | 41542-50-1 |
|---|---|
| Name: | diethyxime |
| Molecular Structure: | |
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| Formula: | C13H19BrNOS•ClH |
| Molecular Weight: | 353.76 |
| Synonyms: | Benzohydroximic acid,p-bromothio-,S-diethylaminoethyl ester,hydrochloride;Diethyxime;p-Bromobenzoylthiohydroximic acid 5-diethylaminoethyl ester hydrochloride;p-Bromothiobenzohydroximic acid,S-diethylaminoethyl ester,hydrochloride; |
| Boiling Point: | 419.3°C at 760 mmHg |
| Flash Point: | 207.4°C |
| Safety: | Moderately toxic by intramuscular route. When heated to decomposition it emits toxic fumes of Br−, SOx, NOx, and HCl. See also ESTERS. |
| PSA: | 61.13000 |
| LogP: | 4.46190 |
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Chemistry
Molecule structure of Diethyxime (CAS NO.41542-50-1) :
IUPAC Name: 2-diethylaminoethyl (1Z)-4-bromo-N-hydroxybenzenecarboximidothioate hydrochloride
Molecular Weight: 367.7327 g/mol
Molecular Formula: C13H20BrClN2OS
Boiling Point: 419.3 °C at 760 mmHg
Flash Point: 207.4 °C
Enthalpy of Vaporization: 70.95 kJ/mol
Vapour Pressure: 8.86E-08 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 3
Rotatable Bond Count: 7
Tautomer Count: 2
Exact Mass: 366.016824
MonoIsotopic Mass: 366.016824
Topological Polar Surface Area: 35.8
Heavy Atom Count: 19
Complexity: 251
Canonical SMILES: CCN(CC)CCSC(=NO)C1=CC=C(C=C1)Br.Cl
Isomeric SMILES: CCN(CC)CCS/C(=N\O)/C1=CC=C(C=C1)Br.Cl
InChI: InChI=1S/C13H19BrN2OS.ClH/c1-3-16(4-2)9-10-18-13(15-17)11-5-7-12(14)8-6-11;/h5-8,17H,3-4,9-10H2,1-2H3;1H/b15-13-;
InChIKey of Diethyxime (CAS NO.41542-50-1) : GHNAWAOGZBOUBT-ZDCVYKBASA-N
Toxicity Data With Reference
| 1. | ims-rat LD50:920 mg/kg | RPTOAN Russian Pharmacology and Toxicology. Translation of FATOAO. 38 (1975),105. | ||
| 2. | ims-mus LD50:810 mg/kg | RPTOAN Russian Pharmacology and Toxicology. Translation of FATOAO. 38 (1975),105. | ||
| 3. | ims-cat LD50:500 mg/kg | RPTOAN Russian Pharmacology and Toxicology. Translation of FATOAO. 38 (1975),105. | ||
| 4. | ims-rbt LD50:1 g/kg | BEXBAN Bulletin of Experimental Biology and Medicine. Translation of BEBMAE. 83 (1977),32. |
Safety Profile
Moderately toxic by intramuscular route. When heated to decomposition it emits toxic fumes of Br−, SOx, NOx, and HCl. See also ESTERS.
Specification
Diethyxime (CAS NO.41542-50-1) is also called p-Bromobenzoylthiohydroximic acid 5-diethylaminoethyl ester hydrochloride ; p-Bromothiobenzohydroximic acid, S-diethylaminoethyl ester, hydrochloride .