4,5,6,7-tetrafluoro-1H-indole-3-carbaldehyde

• ChemBase ID: 8041
• Molecular Formular: C9H3F4NO
• Molecular Mass: 217.1198328
• Monoisotopic Mass: 217.0150766
• SMILES: c1(c(c(c2c(c1F)[nH]cc2C=O)F)F)F
• Canonical SMILES: O=Cc1c[nH]c2c1c(F)c(F)c(c2F)F
• InChI: InChI=1S/C9H3F4NO/c10-5-4-3(2-15)1-14-9(4)8(13)7(12)6(5)11/h1-2,14H
• InChIKey: BHGCCJJOMNIVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrafluoro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 4,5,6,7-tetrafluoro-1H-indole-3-carbaldehyde
• Synonyms: 4,5,6,7-Tetrafluoro-1H-indole-3-carboxaldehyde 98%; 4,5,6,7-Tetrafluoroindole-3-carboxaldehyde

Database IDs

• CAS Number: 30683-38-6
• MDL Number: MFCD00236718
• PubChem SID: 160971348
• PubChem CID: 2776702

CALCULATED PROPERTIES

• Molar Refractivity: 44.5941 cm^3
• Polarizability: 16.47361 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.6450205
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3553176
• LogD (pH = 7.4): 2.3552942
• Log P: 2.3553178

PROPERTIES

Physical Property

• Melting Point: 234-236°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false