1-nitro-1H-pyrazole

• ChemBase ID: 37944
• Molecular Formular: C3H3N3O2
• Molecular Mass: 113.07482
• Monoisotopic Mass: 113.02252635
• SMILES: [N+](=O)(n1nccc1)[O-]
• Canonical SMILES: [O-][N+](=O)n1cccn1
• InChI: InChI=1S/C3H3N3O2/c7-6(8)5-3-1-2-4-5/h1-3H
• InChIKey: TYNVOQYGXDUHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-1H-pyrazole
• IUPAC Traditional name: 1-nitropyrazole
• Synonyms: 1-Nitropyrazole; 1-Nitro-1H-pyrazole; 1-Nitropyrazole; 1-硝基吡唑

Database IDs

• CAS Number: 7119-95-1
• MDL Number: MFCD00015894
• PubChem SID: 161001251; 24864343
• PubChem CID: 146002

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.49814
• LogD (pH = 7.4): -1.49814
• Log P: -1.49814
• Molar Refractivity: 25.554 cm^3
• Polarizability: 8.876493 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 22-26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C3H3N3O2

DETAILS

Sigma Aldrich - 390747

Packaging
1 g in glass bottle