1-(3-isocyanatophenyl)-1H-pyrrole

• ChemBase ID: 91171
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: n1(c2cccc(c2)N=C=O)cccc1
• Canonical SMILES: O=C=Nc1cccc(c1)n1cccc1
• InChI: InChI=1S/C11H8N2O/c14-9-12-10-4-3-5-11(8-10)13-6-1-2-7-13/h1-8H
• InChIKey: PUPFPJGLDBUOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-isocyanatophenyl)-1H-pyrrole
• IUPAC Traditional name: 1-(3-isocyanatophenyl)pyrrole
• Synonyms: 1-(3-Isocyanatophenyl)-1H-pyrrole; 3-(1H-Pyrrol-1-yl)phenyl isocyanate 97%; 1-(3-isocyanatophenyl)-1H-pyrrole

Database IDs

• CAS Number: 857283-59-1
• MDL Number: MFCD07772799
• PubChem SID: 162077875
• PubChem CID: 7162333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.409
• LogD (pH = 7.4): 2.409
• Log P: 2.409
• Molar Refractivity: 64.8824 cm^3
• Polarizability: 20.620491 Å^3
• Polar Surface Area: 34.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-47.5°C
• Boiling Point: 93-96°C/0.3mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%