4-fluoro-1H-indole-3-carbaldehyde

• ChemBase ID: 235110
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: c1(c2c([nH]c1)cccc2F)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1c(F)ccc2
• InChI: InChI=1S/C9H6FNO/c10-7-2-1-3-8-9(7)6(5-12)4-11-8/h1-5,11H
• InChIKey: CMNRHJOJYQIGDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 4-fluoro-1H-indole-3-carbaldehyde
• Synonyms: 4-fluoro-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD00056930
• PubChem SID: 164291020
• PubChem CID: 22139006

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.9272121
• LogD (pH = 7.4): 1.9272116
• Log P: 1.9272121
• Molar Refractivity: 43.9449 cm^3
• Polarizability: 17.08395 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.407028
• H Acceptors: 1

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.179

Product Information

• Purity: 95%