5-chloro-6-fluoro-1H-indole

• ChemBase ID: 100938
• Molecular Formular: C8H5ClFN
• Molecular Mass: 169.5834032
• Monoisotopic Mass: 169.00945507
• SMILES: [nH]1c2c(cc(c(c2)F)Cl)cc1
• Canonical SMILES: Clc1cc2cc[nH]c2cc1F
• InChI: InChI=1S/C8H5ClFN/c9-6-3-5-1-2-11-8(5)4-7(6)10/h1-4,11H
• InChIKey: JXFLPDYKOWHEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-fluoro-1H-indole
• IUPAC Traditional name: 5-chloro-6-fluoro-1H-indole
• Synonyms: 5-Chloro-6-fluoro-1H-indole

Database IDs

• CAS Number: 169674-57-1
• MDL Number: MFCD01074495
• PubChem SID: 162087081
• PubChem CID: 2773647

CALCULATED PROPERTIES

• Acid pKa: 16.042437
• 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: 17.07465 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 95+%