6-fluoro-1H-indole-2-carbaldehyde

• ChemBase ID: 292608
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: Fc1cc2c(cc([nH]2)C=O)cc1
• Canonical SMILES: O=Cc1cc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C9H6FNO/c10-7-2-1-6-3-8(5-12)11-9(6)4-7/h1-5,11H
• InChIKey: PZFGWBJNOHHZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 6-fluoro-1H-indole-2-carbaldehyde
• Synonyms: 6-Fluoro-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 933746-81-7
• PubChem SID: 180678139
• PubChem CID: 53427730

CALCULATED PROPERTIES

• Acid pKa: 12.361348
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8472131
• LogD (pH = 7.4): 1.8472091
• Log P: 1.8472133
• Molar Refractivity: 43.8224 cm^3
• Polarizability: 17.079405 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%