(2H4)-1H-pyrazole

• ChemBase ID: 136162
• Molecular Formular: C3H4N2
• Molecular Mass: 68.07726
• Monoisotopic Mass: 68.03744814
• SMILES: c1cn[nH]c1
• Canonical SMILES: c1ccn[nH]1
• InChI: InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
• InChIKey: WTKZEGDFNFYCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)-1H-pyrazole
• IUPAC Traditional name: (^2H₄)pyrazole
• Synonyms: 1,2-Diazole-d4; Pyrazole-d4; 1,2-二氮唑-d4; 吡唑-d4

Database IDs

• EC Number: 206-017-1
• MDL Number: MFCD12546060
• PubChem SID: 162230433
• PubChem CID: 71309634

CALCULATED PROPERTIES

• Acid pKa: 14.626222
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.27722752
• LogD (pH = 7.4): 0.27742723
• Log P: 0.27742982
• Molar Refractivity: 19.7454 cm^3
• Polarizability: 7.1577454 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38-52
• Safety Statements: 26-36/37-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 72.02 by atom % calculation
• Empirical Formula (Hill Notation): C3D4N2

DETAILS

Sigma Aldrich - 707546

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.