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

• ChemBase ID: 804002
• Molecular Formular: C9H5ClFNO2
• Molecular Mass: 213.5929032
• Monoisotopic Mass: 212.99928431
• SMILES: c1(cc2c(c(ccc2[nH]1)Cl)F)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)ccc(c2F)Cl
• InChI: InChI=1S/C9H5ClFNO2/c10-5-1-2-6-4(8(5)11)3-7(12-6)9(13)14/h1-3,12H,(H,13,14)
• InChIKey: GOPLNYXPDXOWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-fluoro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-4-fluoro-1H-indole-2-carboxylic acid
• Synonyms: 5-CHLORO-4-FLUORO-1H-INDOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 186446-26-4

CALCULATED PROPERTIES

• Acid pKa: 3.6184056
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5187393
• LogD (pH = 7.4): -0.9401855
• Log P: 2.3963385
• Molar Refractivity: 49.2994 cm^3
• Polarizability: 19.504406 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%