5-fluoro-1H-indole-2-carbaldehyde

• ChemBase ID: 15618
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: c1c(cc2c(c1)[nH]c(c2)C=O)F
• Canonical SMILES: O=Cc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C9H6FNO/c10-7-1-2-9-6(3-7)4-8(5-12)11-9/h1-5,11H
• InChIKey: SVDHOCZCQXVPOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 5-fluoro-1H-indole-2-carbaldehyde
• Synonyms: 5-Fluoro-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 220943-23-7
• MDL Number: MFCD06800739
• PubChem SID: 160978925
• PubChem CID: 18968129

CALCULATED PROPERTIES

• Acid pKa: 12.837707
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8472131
• LogD (pH = 7.4): 1.8472118
• Log P: 1.8472133
• Molar Refractivity: 43.8224 cm^3
• Polarizability: 17.079468 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%