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

• ChemBase ID: 36000
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: c1ccc2[nH]c(cc2c1F)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)cccc2F
• InChI: InChI=1S/C9H6FNO2/c10-6-2-1-3-7-5(6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: KBWWCYDFHITBFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4-fluoro-1H-indole-2-carboxylic acid
• Synonyms: 4-Fluoroindole-2-carboxylicacid; 4-Fluoro-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 399-68-8
• MDL Number: MFCD02664471
• PubChem SID: 160999307
• PubChem CID: 4035579

CALCULATED PROPERTIES

• Acid pKa: 3.6164157
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.0872256
• LogD (pH = 7.4): -1.5449423
• Log P: 1.7922938
• Molar Refractivity: 44.4946 cm^3
• Polarizability: 17.5457 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.355

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%