4-nitro-1H-pyrazole

• ChemBase ID: 21400
• Molecular Formular: C3H3N3O2
• Molecular Mass: 113.07482
• Monoisotopic Mass: 113.02252635
• SMILES: [nH]1ncc(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c[nH]nc1
• InChI: InChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5)
• InChIKey: XORHNJQEWQGXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1H-pyrazole
• IUPAC Traditional name: 4-nitropyrazole
• Synonyms: 4-Nitro-1H-pyrazole; 4-Nitro-1H-pyrazole; 4-硝基-1H-吡唑

Database IDs

• CAS Number: 2075-46-9
• MDL Number: MFCD00159626
• PubChem SID: 160984707
• PubChem CID: 16376

CALCULATED PROPERTIES

• Acid pKa: 10.632721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21741013
• LogD (pH = 7.4): 0.21716182
• Log P: 0.21741399
• Molar Refractivity: 26.0659 cm^3
• Polarizability: 9.18752 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C; 160-162°C; 160-164 °C; 160-164°C; 161 - 163°C; 165 - 167 °C
• Boiling Point: 323°C
• Partition Coefficient: 0.435
• Hydrophobicity(logP): 0.464

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: UQ7880000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 696161

Packaging
5 g in glass bottle