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3-Methylpyrazole

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3-Methylpyrazole

EINECS 215-925-7
CAS No. 1453-58-3 Density 1.062 g/cm3
PSA 28.68000 LogP 0.71810
Solubility miscible with water Melting Point 36 - 37oC
Formula C4H6N2 Boiling Point 195.7 °C at 760 mmHg
Molecular Weight 82.105 Flash Point 87.4 °C
Transport Information N/A Appearance clear light yellow liquid
Safety 26-36-24/25 Risk Codes 22-36/37/38
Molecular Structure Molecular Structure of 1453-58-3 (3-Methylpyrazole) Hazard Symbols HarmfulXn
Synonyms

Pyrazole,3(or 5)-methyl- (6CI,7CI);Pyrazole, 3-methyl- (8CI);3-Methyl-1H-pyrazole;5-Methylpyrazole;

Article Data 66

3-Methylpyrazole Specification

The IUPAC name of 5-Methylpyrazole is 5-methyl-1H-pyrazole. With the CAS registry number 1453-58-3, it is also named as Pyrazole, 5-methyl-. The product's categories are Heterocycles; Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; Building Blocks; Heterocyclic Building Blocks; Pyrazoles. It is clear light yellow liquid which is miscible with water. And this chemical is stable under normal temperatures and pressures. Additionally, it should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP:  0.78; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  0.77; (4)ACD/LogD (pH 7.4):  0.78; (5)ACD/BCF (pH 5.5):  2.27; (6)ACD/BCF (pH 7.4):  2.29; (7)ACD/KOC (pH 5.5):  62.39; (8)ACD/KOC (pH 7.4):  63.07; (9)#H bond acceptors:  2; (10)#H bond donors:  1; (11)#Freely Rotating Bonds:  0; (12)Index of Refraction:  1.523; (13)Molar Refractivity:  23.6 cm3; (14)Molar Volume:  77.2 cm3; (15)Polarizability:  9.35×10-24 cm3; (16)Surface Tension:  43.7 dyne/cm; (17)Enthalpy of Vaporization:  41.43 kJ/mol; (18)Vapour Pressure:  0.579 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 82.053098; (21)MonoIsotopic Mass: 82.053098; (22)Topological Polar Surface Area: 28.7; (23)Heavy Atom Count: 6; (24)Complexity: 44.8.

Uses of 5-Methylpyrazole: It can react with 4,4-dimethoxy-butan-2-one to get 1-(3-Methyl-pyrazolyl-(1))-trans-buten-(1)-on-(3). The yield is 38 %.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. So people should avoid contact with skin and eyes. 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:n1ccc(n1)C
2. InChI:InChI=1/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6) 
3. InChIKey:XKVUYEYANWFIJX-UHFFFAOYAH

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 900mg/kg (900mg/kg)   Farmakologiya i Toksikologiya Vol. 25, Pg. 27, 1962.
mouse LD50 oral 240mg/kg (240mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

BEHAVIORAL: EXCITEMENT

BEHAVIORAL: ATAXIA
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(6), Pg. 29, 1986.
rat LC50 inhalation 719mg/m3 (719mg/m3)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(9), Pg. 50, 1988.
rat LD50 oral 710mg/kg (710mg/kg) AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

CARDIAC: OTHER CHANGES
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(9), Pg. 50, 1988.

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