CAS No.67-51-6,3,5-Dimethylpyrazole Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	67-51-6
Name:	3,5-Dimethylpyrazole
Article Data:	164

Formula:	C₅H₈N₂
Molecular Weight:	96.1319
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;
EINECS:	200-657-5
Density:	1.027 g/cm³
Melting Point:	105-108 °C(lit.)
Boiling Point:	218 °C at 760 mmHg
Flash Point:	90.5 °C
Solubility:	methanol: 0.1 g/mL, clear
Appearance:	white crystal powder
Hazard Symbols:	Xn,Xi
Risk Codes:	22-36/37/38
Safety:	26-36
PSA:	28.68000
LogP:	1.02650

Synthetic route

: 123-54-6
acetylacetone

: 67-51-6
3,5-dimethyl-1H-pyrazole

Conditions

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

Conditions	Yield
In isopropyl alcohol 1.) 20 h, ambient temperature, 2.) 8 h, reflux;	A 96% B 46%

...Expand

: 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

Conditions	Yield
at 165 - 175℃;	A n/a B 96%

...Expand

: 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

B: [6-(3,5-dimethyl-pyrazol-1-yl)-[1,2,4,5]tetrazin-3-yl]-hexadecyl-amine

Conditions

Conditions	Yield
In acetonitrile at 20 - 25℃; Substitution;	A n/a B 96%

...Expand

: 123-54-6
acetylacetone

: 302-01-2
hydrazine

: 67-51-6
3,5-dimethyl-1H-pyrazole

Conditions

Conditions	Yield
With phosphotungstic acid In water at 20℃; for 0.166667h; regioselective reaction;	96%

: 7803-57-8
hydrazine hydrate

: 123-54-6
acetylacetone

: 67-51-6
3,5-dimethyl-1H-pyrazole

Conditions

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

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%

: 934-48-5
3,5-dimethylpyrazole-1-carboxamide

: 67-51-6
3,5-dimethyl-1H-pyrazole

Conditions

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

B: tris oleylaminophosphine

Conditions

Conditions	Yield
at 80℃; for 0.5h; Temperature;	A 92% B n/a

...Expand

: 2033-45-6
4-iodo-3,5-dimethyl-1H-pyrazole

: 67-51-6
3,5-dimethyl-1H-pyrazole

Conditions

Conditions	Yield
With sodium sulfite In water at 100℃; for 4h; Sealed tube; Microwave irradiation; Green chemistry;	92%

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Consensus Reports

Reported in EPA TSCA Inventory.

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.

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.

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.