6-fluoro-1H-indole-4-carboxylic acid

• ChemBase ID: 796710
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: c1cc2c(cc(cc2[nH]1)F)C(=O)O
• Canonical SMILES: Fc1cc(C(=O)O)c2c(c1)[nH]cc2
• InChI: InChI=1S/C9H6FNO2/c10-5-3-7(9(12)13)6-1-2-11-8(6)4-5/h1-4,11H,(H,12,13)
• InChIKey: XQNLWEWNOWKYMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1H-indole-4-carboxylic acid
• IUPAC Traditional name: 6-fluoro-1H-indole-4-carboxylic acid
• Synonyms: 6-Fluoro-1H-indole-4-carboxylic acid

Database IDs

• CAS Number: 908600-71-5

CALCULATED PROPERTIES

• Acid pKa: 3.5408435
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.08008244
• LogD (pH = 7.4): -1.4904882
• Log P: 1.8722926
• Molar Refractivity: 44.6171 cm^3
• Polarizability: 17.538092 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%