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| CAS No.: | 5902-51-2 |
|---|---|
| Name: | Terbacil |
| Article Data: | 5 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H13 Cl N2 O2 |
| Molecular Weight: | 216.667 |
| Synonyms: | Uracil,3-tert-butyl-5-chloro-6-methyl- (7CI,8CI);3-tert-Butyl-5-chloro-6-methyluracil; 5-Chloro-3-tert-butyl-6-methyluracil; DuPont 732; Experimental Herbicide 732; Geonter; Sinbar; Terbacil; Terbacil 80WP |
| EINECS: | 227-595-1 |
| Density: | 1.34 g/cm3 (25oC) |
| Melting Point: | 175-177oC |
| Boiling Point: | 386oC |
| Solubility: | 0.71g/L(25 oC) |
| Appearance: | Colorless crystals. |
| Hazard Symbols: |
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| Risk Codes: | R22 |
| Safety: | Mildly toxic by ingestion and possibly other routes. When heated to decomposition it emits very toxic fumes of Cl− and NOx. |
| PSA: | 54.86000 |
| LogP: | 1.25340 |
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| Conditions | Yield |
|---|---|
| With chlorine In water at 80℃; for 3h; Reagent/catalyst; Solvent; Temperature; | 90% |
| With sodium hydroxide; chlorine In water at 15℃; for 0.62h; Product distribution; various temp., NaOH conc.; | 86% |
| With sodium hydroxide; chlorine 1.) water, room temp.; 2.) water, 15 deg C; Yield given. Multistep reaction; |
- 5902-51-2
terbacil
- 109434-20-0
sodium salt of 3-tert-butyl-5-chloro-6-methyluracil
| Conditions | Yield |
|---|---|
| With sodium methylate In methanol for 1h; | 100% |
- 5902-51-2
terbacil
- 111396-48-6
1-(2,2-dichlorovinyl)-3-tert-butyl-5-chloro-6-methyluracil
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 100 percent / sodium methoxide / methanol / 1 h 2: 16 percent / dimethylformamide / 1 h / 90 °C View Scheme |
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Chemistry
Molecule structure of 3-tert-Butyl-5-chloro-6-methyluracil (CAS NO.5902-51-2) :
IUPAC Name: 3-tert-butyl-5-chloro-6-methyl-1H-pyrimidine-2,4-dione
Molecular Weight: 216.66472 g/mol
Molecular Formula: C9H13ClN2O2
Density: 1.25 g/cm3
Melting Point: 176 deg C
Appreance: colorless crystals
Molar Volume: 172.4 cm3
Polarizability: 21.29*10-24 cm3
Surface Tension: 42.8 dyne/cm
pKa Dissociation Constant: 9
log P (octanol-water): 1.89
Water Solubility: 710 mg/L
Vapor Pressure: 4.70E-07 mm Hg
Henry's Law Constant: 1.20E-10 atm-m3/mole
Atmospheric OH Rate Constant: 7.49E-12 cm3/molecule-sec
XLogP3: 1.9
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 1
Tautomer Count: 3
Exact Mass: 216.066555
MonoIsotopic Mass: 216.066555
Topological Polar Surface Area: 49.4
Heavy Atom Count: 14
Complexity: 328
Canonical SMILES: CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl
InChI: InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)
InChIKey: NBQCNZYJJMBDKY-UHFFFAOYSA-N
EINECS: 227-595-1
Product Categories: Herbicide
Storage temp.: 0-6 °C
Merck: 13,9230
Uses
3-tert-Butyl-5-chloro-6-methyluracil (CAS NO.5902-51-2) is used as an herbicide.
Toxicity Data With Reference
| 1. | orl-rat LD50:7500 mg/kg | FMCHA2 Farm Chemicals Handbook .(Meister Publishing, 37841 Euclid Ave.,Willoughy, OH.: 44094)1980,D302. | ||
| 2. | unk-mam LD50:5000 mg/kg | 30ZDA9 Chemistry of Pesticides .Melnikov, N.N.,New York, NY.: Springer-Verlag,1971,421. |
Safety Profile
Mildly toxic by ingestion and possibly other routes. When heated to decomposition it emits very toxic fumes of Cl− and NOx.
Specification
3-tert-Butyl-5-chloro-6-methyluracil (CAS NO.5902-51-2) is also called 2,4(1H,3H)-Pyrimidinedione, 5-chloro-3-(1,1-dimethylethyl)-6-methyl- ; 3-t-Butyl-5-chloro-6-methyluracil ; 3-tert.Butyl-5-chlor-6-methyluracil [German] ; 5-Chloro-3-(1,1-dimethylethyl)-6-methyl-2,4(1H,3H)-pyrimidinedione ; 5-Chloro-3-tert-butyl-6-methyluracil ; EPA Pesticide Chemical Code 012701 ; Experimental herbicide 732 ; Geonter ; HSDB 1418 ; Sinbar ; Terbacil ; Turbacil . 3-tert-Butyl-5-chloro-6-methyluracil (CAS NO.5902-51-2) is non corrosive and water soluble. 3-tert-Butyl-5-chloro-6-methyluracil (CAS NO.5902-51-2) is moderate toxic. It will produce toxic chloride and nitrogen oxide gas when buring. So the storage environment should be ventilate, low-temperature and dry.