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| CAS No.: | 16118-49-3 |
|---|---|
| Name: | CARBETAMIDE |
| Molecular Structure: | |
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| Formula: | C12H16N2O3 |
| Molecular Weight: | 236.30 |
| Synonyms: | Lactamide,N-ethyl-, carbanilate (ester), D- (8CI);Propanamide,N-ethyl-2-[[(phenylamino)carbonyl]oxy]-, (R)-;11561RP;Carbetamex;Carbetamide;Carbethamide;Legurame PM;RP 11561; |
| EINECS: | 240-286-6 |
| Density: | 1.174 g/cm3 |
| Melting Point: | 119oC |
| Boiling Point: | 378.4 °C at 760 mmHg |
| Flash Point: | 182.6 °C |
| Solubility: | 3.5g/L(20 oC) |
| Hazard Symbols: |
 Xi
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| Risk Codes: | R36/37/38 |
| PSA: | 67.43000 |
| LogP: | 2.22360 |
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Specification
The Carbetamide, with the CAS registry number 16118-49-3, is also known as (R)-N-Ethyl-2-(((phenylamino)carbonyl)oxy)propanamide. Its EINECS registry number is 240-286-6. This chemical's molecular formula is C12H16N2O3 and molecular weight is 236.27. Its IUPAC name is called [(2S)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate. This chemical's classification codes are Agricultural Chemical; Herbicide. When you are using this chemical, please be cautious about it, it may cause inflammation to the skin or other mucous membranes. What's more, it should be kept closeness, avoid light, in the cool dry place. It can be used as selective herbicide.
Physical properties of Carbetamide: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.52; (4)ACD/LogD (pH 7.4): 1.52; (5)ACD/BCF (pH 5.5): 8.43; (6)ACD/BCF (pH 7.4): 8.43; (7)ACD/KOC (pH 5.5): 160.02; (8)ACD/KOC (pH 7.4): 160.03; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.552; (13)Molar Refractivity: 64.38 cm3; (14)Molar Volume: 201.2 cm3; (15)Surface Tension: 44.6 dyne/cm; (16)Density: 1.174 g/cm3; (17)Flash Point: 182.6 °C; (18)Enthalpy of Vaporization: 62.63 kJ/mol; (19)Boiling Point: 378.4 °C at 760 mmHg; (20)Vapour Pressure: 6.31E-06 mmHg at 25°C.
Preparation of Carbetamide: Firstly, alpha-hydroxy propionic acid methyl ester and ethylamine can produce N-ethyl-alpha-hydroxy ethyl amide, then again with phenyl isocyanate can produce Carbetamide.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
(2)Isomeric SMILES: CCNC(=O)[C@H](C)OC(=O)NC1=CC=CC=C1
(3)InChI: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m0/s1
(4)InChIKey: AMRQXHFXNZFDCH-VIFPVBQESA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | 900mg/kg (900mg/kg) | Guide to the Chemicals Used in Crop Protection. Vol. 6, Pg. 80, 1973. | |
| mouse | LD50 | oral | 1200mg/kg (1200mg/kg) | Guide to the Chemicals Used in Crop Protection. Vol. 6, Pg. 80, 1973. | |
| rabbit | LDLo | skin | > 500mg/kg (500mg/kg) | Pesticide Manual. Vol. 9, Pg. 125, 1991. | |
| rat | LC50 | inhalation | > 130mg/m3/4H (130mg/m3) | "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A059, Pg. 1983, | |
| rat | LD50 | oral | 11000mg/kg (11000mg/kg) | "Agricultural Chemicals," Thomson, W.T., 4 vols., Fresno, CA, Thomson Publications, 1976/77 revisionVol. 2, Pg. 83, 1977. |