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

• ChemBase ID: 31140
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: c1([nH]c2c(c1)ccc(c2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(c2)C(=O)O
• InChI: InChI=1S/C9H6FNO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11H,(H,12,13)
• InChIKey: LRTIKMXIKAOCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3093-97-8
• MDL Number: MFCD01863162
• PubChem SID: 160994447
• PubChem CID: 4307444

CALCULATED PROPERTIES

• Acid pKa: 3.600373
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.10270402
• LogD (pH = 7.4): -1.5506097
• Log P: 1.7922938
• Molar Refractivity: 44.4946 cm^3
• Polarizability: 17.5412 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 2.355

Safety Information

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

Product Information

• Purity: 95%