5-chloro-4-fluoro-1H-indole

• ChemBase ID: 100736
• Molecular Formular: C8H5ClFN
• Molecular Mass: 169.5834032
• Monoisotopic Mass: 169.00945507
• SMILES: [nH]1c2c(c(c(cc2)Cl)F)cc1
• Canonical SMILES: Clc1ccc2c(c1F)cc[nH]2
• InChI: InChI=1S/C8H5ClFN/c9-6-1-2-7-5(8(6)10)3-4-11-7/h1-4,11H
• InChIKey: PUXLENMUVGGZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-fluoro-1H-indole
• IUPAC Traditional name: 5-chloro-4-fluoro-1H-indole
• Synonyms: 5-Chloro-4-fluoroindole; 5-Chloro-4-fluoro-1H-indole

Database IDs

• CAS Number: 376646-56-9
• MDL Number: MFCD01074494
• PubChem SID: 162086942
• PubChem CID: 2773646

CALCULATED PROPERTIES

• Acid pKa: 16.234446
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.8187544
• LogD (pH = 7.4): 2.8187544
• Log P: 2.8187544
• Molar Refractivity: 42.1657 cm^3
• Polarizability: 17.079943 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%