3-(3-nitrophenyl)-1H-pyrazole

• ChemBase ID: 92472
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1c(c2cc(ccc2)[N+](=O)[O-])cc[nH]1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C9H7N3O2/c13-12(14)8-3-1-2-7(6-8)9-4-5-10-11-9/h1-6H,(H,10,11)
• InChIKey: RUWXJVIBNZSEQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(3-nitrophenyl)-1H-pyrazole
• Synonyms: 3-(3-Nitrophenyl)-1H-pyrazole; 3-(3-Nitrophenyl)-1H-pyrazole; 3-(3-NITROPHENYL)PYRAZOLE; 3-(3-硝基苯基)-1H-吡唑

Database IDs

• CAS Number: 59843-77-5
• MDL Number: MFCD00106146
• PubChem SID: 162079170
• PubChem CID: 2737070

CALCULATED PROPERTIES

• Acid pKa: 14.7171755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2503588
• LogD (pH = 7.4): 2.250488
• Log P: 2.2504897
• Molar Refractivity: 50.8301 cm^3
• Polarizability: 19.938711 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%