4,6-difluoro-1H-indole-2-carboxylic acid

• ChemBase ID: 68688
• Molecular Formular: C9H5F2NO2
• Molecular Mass: 197.1383064
• Monoisotopic Mass: 197.02883485
• SMILES: [nH]1c(cc2c(cc(cc12)F)F)C(=O)O
• Canonical SMILES: Fc1cc(F)c2c(c1)[nH]c(c2)C(=O)O
• InChI: InChI=1S/C9H5F2NO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)
• InChIKey: OCHGGXDZJGAUEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4,6-difluoro-1H-indole-2-carboxylic acid
• Synonyms: 4,6-Difluoroindole-2-carboxylic acid; 4,6-difluoro-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 247564-66-5
• MDL Number: MFCD01863158
• PubChem SID: 162034418
• PubChem CID: 3451441

CALCULATED PROPERTIES

• Acid pKa: 3.616806
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.055853233
• LogD (pH = 7.4): -1.4020947
• Log P: 1.9349958
• Molar Refractivity: 44.711 cm^3
• Polarizability: 17.314478 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 2.526

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%