1-(5-chloro-4-methoxy-2-nitrophenyl)-1H-pyrrole

• ChemBase ID: 53412
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: c1([N+](=O)[O-])c(n2cccc2)cc(c(c1)OC)Cl
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1Cl)n1cccc1
• InChI: InChI=1S/C11H9ClN2O3/c1-17-11-7-10(14(15)16)9(6-8(11)12)13-4-2-3-5-13/h2-7H,1H3
• InChIKey: ILFYGBJSMQIDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-4-methoxy-2-nitrophenyl)-1H-pyrrole
• IUPAC Traditional name: 1-(5-chloro-4-methoxy-2-nitrophenyl)pyrrole
• Synonyms: 1-(5-Chloro-4-methoxy-2-nitrophenyl)-1H-pyrrole

Database IDs

• MDL Number: MFCD17167328
• PubChem SID: 162058175
• PubChem CID: 51072047

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7807
• LogD (pH = 7.4): 2.7807
• Log P: 2.7807
• Molar Refractivity: 74.4031 cm^3
• Polarizability: 24.629547 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 152 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%