1,3,5-trimethyl-1H-pyrazole

• ChemBase ID: 33693
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: n1n(c(cc1C)C)C
• Canonical SMILES: Cc1cc(n(n1)C)C
• InChI: InChI=1S/C6H10N2/c1-5-4-6(2)8(3)7-5/h4H,1-3H3
• InChIKey: HNOQAFMOBRWDKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl-1H-pyrazole
• IUPAC Traditional name: 1H-pyrazole, 1,3,5-trimethyl-
• Synonyms: 1,3,5-Trimethylpyrazole; 1,3,5-Trimethyl-1H-pyrazole; 1,3,5-Trimethyl-1H-pyrazole 98%; 1,3,5-Trimethyl-1H-pyrazole; 1,3,5-Trimethyl-1H-pyrazole; 1,3,5-Trimethylpyrazole; 1,3,5-三甲基吡唑; 1,3,5-三甲基-1H-吡唑

Database IDs

• CAS Number: 1072-91-9
• MDL Number: MFCD00015536
• Beilstein Number: 110515
• PubChem SID: 160997000; 24877996
• PubChem CID: 14081

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7287466
• LogD (pH = 7.4): 0.73199576
• Log P: 0.73203737
• Molar Refractivity: 44.7026 cm^3
• Polarizability: 12.417707 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol
• Apperance: White Low-Mekting Solid
• Melting Point: 32 - 34°C; 32-34°C; 33-38°C; 38-41 °C(lit.)
• Boiling Point: 168-170°C; 170°C; 170°C/760mm
• Flash Point: 104 °F; 33°C(91°F); 40 °C
• Hydrophobicity(logP): 0.795

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Flammable; IRRITANT
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1325; UN1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 11-36/37/38
• Safety Statements: 16-26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H315-H319-H335
• GHS Precautionary statements: P210-P241-P305+P351+P338-P302+P352-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H10N2

DETAILS

Sigma Aldrich - 533831

Packaging
5 g in glass bottle