3,4-dimethyl-1H-pyrazole

• ChemBase ID: 141856
• Molecular Formular: C5H8N2
• Molecular Mass: 96.13042
• Monoisotopic Mass: 96.06874827
• SMILES: Cc1c[nH]nc1C
• Canonical SMILES: Cc1n[nH]cc1C
• InChI: InChI=1S/C5H8N2/c1-4-3-6-7-5(4)2/h3H,1-2H3,(H,6,7)
• InChIKey: VQTVFIMEENGCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-1H-pyrazole
• IUPAC Traditional name: 3,4-dimethyl-1H-pyrazole
• Synonyms: 3,4-Dimethyl-1H-pyrazole; 3,4-Dimethyl-1H-pyrazole; 3,4-二甲基-1H-吡唑

Database IDs

• CAS Number: 2820-37-3; 2820-37
• MDL Number: MFCD00462154
• Beilstein Number: 1621
• PubChem SID: 162236090
• PubChem CID: 137735

CALCULATED PROPERTIES

• Acid pKa: 16.545492
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9206607
• LogD (pH = 7.4): 0.9222017
• Log P: 0.92222136
• Molar Refractivity: 29.3781 cm^3
• Polarizability: 10.658527 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41-52/53
• Safety Statements: 26-39-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H412
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%; 95+%; 98%
• Empirical Formula (Hill Notation): C5H8N2

DETAILS

Sigma Aldrich - 713430

Packaging
500 mg in glass bottle