1-(4-nitrophenyl)-1H-pyrrole

• ChemBase ID: 40079
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1(c2ccc(cc2)[N+](=O)[O-])cccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1cccc1
• InChI: InChI=1S/C10H8N2O2/c13-12(14)10-5-3-9(4-6-10)11-7-1-2-8-11/h1-8H
• InChIKey: PWCFKNYSCGRNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-1H-pyrrole
• IUPAC Traditional name: 1-(4-nitrophenyl)pyrrole
• Synonyms: 1-(4-Nitrophenyl)-1H-pyrrole; 1-(4-Nitrophenyl)-1H-pyrrole; 1-(4-硝基苯基)-1H-吡咯

Database IDs

• CAS Number: 4533-42-0
• MDL Number: MFCD00119340
• PubChem SID: 162044842; 24868335
• PubChem CID: 272431

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5154
• LogD (pH = 7.4): 2.5154
• Log P: 2.5154
• Molar Refractivity: 62.1309 cm^3
• Polarizability: 20.16362 Å^3
• Polar Surface Area: 48.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-183 °C(lit.); 190 - 192 °C; 190-192°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 97%
• Empirical Formula (Hill Notation): C10H8N2O2