1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 16797
• Molecular Formular: C13H12FNO
• Molecular Mass: 217.2388832
• Monoisotopic Mass: 217.09029223
• SMILES: n1(c2cc(ccc2)F)c(c(cc1C)C=O)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C13H12FNO/c1-9-6-11(8-16)10(2)15(9)13-5-3-4-12(14)7-13/h3-8H,1-2H3
• InChIKey: PLCBYAIRHPWRPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(3-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde; 1-(3-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 428497-01-2
• MDL Number: MFCD02611660
• PubChem SID: 160980104
• PubChem CID: 880102

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1890914
• LogD (pH = 7.4): 3.1890914
• Log P: 3.1890914
• Molar Refractivity: 72.9102 cm^3
• Polarizability: 23.382267 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 3.859

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%