5-methyl-1H-pyrazole

• ChemBase ID: 34754
• Molecular Formular: C4H6N2
• Molecular Mass: 82.10384
• Monoisotopic Mass: 82.0530982
• SMILES: n1[nH]c(cc1)C
• Canonical SMILES: Cc1ccn[nH]1
• InChI: InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)
• InChIKey: XKVUYEYANWFIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-pyrazole; 3-methyl-1H-pyrazole
• IUPAC Traditional name: 3-methyl-2H-pyrazole; tozasertib; 3-methyl-1H-pyrazole
• Synonyms: 3-Methyl-1H-pyrazole; 5-Methylpyrazole; 5-Methyl-1H-pyrazole; 3-Methylpyrazole; 3-Methyl-1H-pyrazole; 3-Methylpyrazole; 3-甲基吡唑

Database IDs

• CAS Number: 88054-14-2; 1453-58-3
• EC Number: 215-925-7
• MDL Number: MFCD00005240; MFCD08685900
• Beilstein Number: 1454
• PubChem SID: 160998061; 24897169
• PubChem CID: 15073

CALCULATED PROPERTIES

• Acid pKa: 15.312246
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.40716955
• LogD (pH = 7.4): 0.4087794
• Log P: 0.40879998
• Molar Refractivity: 24.3369 cm^3
• Polarizability: 8.895321 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Pink Oil
• Boiling Point: 203-205°C; 204 °C(lit.)
• Flash Point: 199.4 °F; 93 °C; 93°C(199°F)
• Density: 1.02 g/mL at 25 °C(lit.); 1.020
• Refractive Index: 1.4960; n20/D 1.495(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• RTECS: UQ7340000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-36/38; R:22
• Safety Statements: 23-26-36/37; 26-36; S:36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H227; H302-H315-H319-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C4H6N2

DETAILS

MP Biomedicals - 05205523

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M75802

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - M320680

Its application as nitrification inhibitor of nitrogen fertilizers.

REFERENCES

• Williams, B., et al.: J. Soil Sci., 34, 113 (1983)
• Leinweber, P., et al.: Biol. Fertil. Soils, 20, 17 (1983)