1-benzoyl-2-(difluoromethyl)-1H-pyrrole

• ChemBase ID: 51455
• Molecular Formular: C12H9F2NO
• Molecular Mass: 221.2027664
• Monoisotopic Mass: 221.06522035
• SMILES: n1(c(ccc1)C(F)F)C(=O)c1ccccc1
• Canonical SMILES: FC(c1cccn1C(=O)c1ccccc1)F
• InChI: InChI=1S/C12H9F2NO/c13-11(14)10-7-4-8-15(10)12(16)9-5-2-1-3-6-9/h1-8,11H
• InChIKey: MTGNPQCKYUXXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-2-(difluoromethyl)-1H-pyrrole
• IUPAC Traditional name: 1-benzoyl-2-(difluoromethyl)pyrrole
• Synonyms: N-Benzoyl-2-(difluoromethyl)pyrrole; N-Benzoyl-2-(difluoromethyl)pyrrole

Database IDs

• MDL Number: MFCD16140209
• PubChem SID: 162056218
• PubChem CID: 15200633

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5362027
• LogD (pH = 7.4): 2.5362027
• Log P: 2.5362027
• Molar Refractivity: 55.7191 cm^3
• Polarizability: 20.773954 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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%