1-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 100355
• Molecular Formular: C12H8F3NO
• Molecular Mass: 239.1932296
• Monoisotopic Mass: 239.05579854
• SMILES: n1(c2ccc(cc2)C(F)(F)F)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H8F3NO/c13-12(14,15)9-3-5-10(6-4-9)16-7-1-2-11(16)8-17/h1-8H
• InChIKey: FGKJQSVGKXECDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-[4-(trifluoromethyl)phenyl]pyrrole-2-carbaldehyde
• Synonyms: 1-[4-(Trifluoromethyl)phenyl]-1H-pyrrole-2-carboxaldehyde 97%; 1-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 156496-70-7
• MDL Number: MFCD01567130
• PubChem SID: 162087373
• PubChem CID: 2777696

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8843
• LogD (pH = 7.4): 2.8843
• Log P: 2.8843
• Molar Refractivity: 68.2456 cm^3
• Polarizability: 21.25347 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%