7-fluoro-1H-indole-2-carboxylic acid

• ChemBase ID: 16085
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: [nH]1c(cc2c1c(F)ccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C9H6FNO2/c10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h1-4,11H,(H,12,13)
• InChIKey: SCWBSQNVKBIKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 7-fluoro-1H-indole-2-carboxylic acid
• Synonyms: 7-Fluoro-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 399-67-7
• MDL Number: MFCD02664429
• PubChem SID: 160979392
• PubChem CID: 3159626

CALCULATED PROPERTIES

• Acid pKa: 3.6172822
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.08638598
• LogD (pH = 7.4): -1.5445284
• Log P: 1.7922938
• Molar Refractivity: 44.4946 cm^3
• Polarizability: 17.547304 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%