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Cas Database |
| Name |
3,5-Dimethylpyrazole |
EINECS | 200-657-5 |
| CAS No. | 67-51-6 | Density | 1.027 g/cm3 |
| PSA | 28.68000 | LogP | 1.02650 |
| Solubility | methanol: 0.1 g/mL, clear | Melting Point |
105-108 °C(lit.) |
| Formula | C5H8N2 | Boiling Point | 218 °C at 760 mmHg |
| Molecular Weight | 96.1319 | Flash Point | 90.5 °C |
| Transport Information | N/A | Appearance | white crystal powder |
| Safety | 26-36 | Risk Codes | 22-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xn, Xi
|
| Synonyms |
Pyrazole,3,5-dimethyl- (6CI,8CI);1H-3,5-Dimethylpyrazole;3,5-Dimethyl-1H-pyrazole;NSC 8729;TH 564;Trixene DP 8692;U 6245; |
Article Data | 164 |
3,5-Dimethylpyrazole Synthetic route
| Conditions | Yield |
|---|---|
| With carbazic acid In neat (no solvent) at 70℃; for 0.3h; Green chemistry; | 99% |
| With Cu1.5PMo12O40; hydrazine hydrate at 20℃; for 0.166667h; Green chemistry; | 99% |
| With hydrazine hydrate In water at 20℃; for 0.0833333h; Solvent; Green chemistry; | 98% |
- 36062-19-8
1,3-diaminoguanidine monohydrochloride
- 123-54-6
acetylacetone
A
- 67-51-6
3,5-dimethyl-1H-pyrazole
B
- 133488-87-6
3,6-diamino-1,2-dihydro-1,2,4,5-tetrazine monohydrochloride
| Conditions | Yield |
|---|---|
| In isopropyl alcohol 1.) 20 h, ambient temperature, 2.) 8 h, reflux; | A 96% B 46% |
- 7474-11-5
1-(2,4-dinitrophenyl)-3,5-dimethylpyrazole
- 77287-34-4, 77287-35-5, 60100-09-6
formamide
A
- 67-51-6
3,5-dimethyl-1H-pyrazole
B
- 97-02-9
2,4-Dinitroanilin
| Conditions | Yield |
|---|---|
| at 165 - 175℃; | A n/a B 96% |
- 30169-25-6
3,6-bis-(3,5-dimethyl-pyrazol-1-yl)-1,2,4,5-tetrazine
- 143-27-1
hexadecylamine
A
- 67-51-6
3,5-dimethyl-1H-pyrazole
| Conditions | Yield |
|---|---|
| In acetonitrile at 20 - 25℃; Substitution; | A n/a B 96% |
| Conditions | Yield |
|---|---|
| With phosphotungstic acid In water at 20℃; for 0.166667h; regioselective reaction; | 96% |
| Conditions | Yield |
|---|---|
| With 1-butyl-3-methylimidazolium hydrogen sulfate at 70 - 75℃; for 0.0333333h; Microwave irradiation; | 95% |
- 77202-06-3
3,5-Dimethyl-1H-pyrazol-1-amin
A
- 67-51-6
3,5-dimethyl-1H-pyrazole
B
- 77202-09-6
4,6-dimethyl-1,2,3-triazine
| Conditions | Yield |
|---|---|
| With lithium perchlorate In acetonitrile Product distribution; Mechanism; electrochemical oxidation, Pt-electrode; dependence of product yield and distribution on addition of H2O or pyridine as solvents; same reaction of further N-aminopyrazoles; | A n/a B 94% |
| With lithium perchlorate In water; acetonitrile electrochemical oxidation, Pt-electrode; | A n/a B 94% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride for 0.0833333h; | 93% |
| In water for 0.5h; Heating; | 62% |
- 112-90-3
(Z)-9-octadecen-1-amine
- 54877-56-4
Phosphorous Acid Tris(3,5-dimethylpyrazolide)
A
- 67-51-6
3,5-dimethyl-1H-pyrazole
| Conditions | Yield |
|---|---|
| at 80℃; for 0.5h; Temperature; | A 92% B n/a |
| Conditions | Yield |
|---|---|
| With sodium sulfite In water at 100℃; for 4h; Sealed tube; Microwave irradiation; Green chemistry; | 92% |
3,5-Dimethylpyrazole Consensus Reports
3,5-Dimethylpyrazole Specification
The IUPAC name of 3,5-Dimethylpyrazole is 3,5-dimethyl-1H-pyrazole. With the CAS registry number 67-51-6, it is also named as 3,5-Dwumetylopirazolu; Pyrazole, 3,5-dimethyl-. The product's categories are building blocks, heterocyclic building blocks, pyrazoles, gravimetric reagents building blocks, analytical reagents, analytical/chromatography, diketene derivatives and pyrazolones. Furthermore, it is white crystal powder which is stable under normal temperatures and pressures.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 1.24; (5)ACD/BCF (pH 5.5): 4.88; (6)ACD/BCF (pH 7.4): 5.13; (7)ACD/KOC (pH 5.5): 106.74; (8)ACD/KOC (pH 7.4): 112.17; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.519; (13)Molar Refractivity: 28.42 cm3; (14)Molar Volume: 93.5 cm3; (15)Polarizability: 11.26×10-24 cm3; (16)Surface Tension: 40.7 dyne/cm; (17)Enthalpy of Vaporization: 43.59 kJ/mol; (18)Vapour Pressure: 0.19 mmHg at 25°C; (19)Exact Mass: 96.068748; (20)MonoIsotopic Mass: 96.068748; (21)Topological Polar Surface Area: 28.7; (22)Heavy Atom Count: 7.
Preparation of 3,5-Dimethylpyrazole: It can be obtained by pentane-2,4-dione with the reagent aq. hydrazine hydrate in the solvent CHCl3.
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Uses of 3,5-Dimethylpyrazole: It is used as intermediate for the manufacture of organic dyestuffs and photochemicals. For example: it can react with formaldehyde to get (3,5-dimethyl-pyrazol-1-yl)-methanol in ethanol.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES: n1c(cc(n1)C)C;
2. InChI: InChI=1/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7).
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 570mg/kg (570mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Dissertationes Pharmaceuticae et Pharmacologicae. Vol. 18, Pg. 19, 1966. |
| mouse | LD50 | oral | 1060mg/kg (1060mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: ATAXIA | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 25(10), Pg. 56, 1981. |
| rat | LD | oral | > 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 23, 1953. |
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