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

• ChemBase ID: 100830
• Molecular Formular: C8H5ClFN
• Molecular Mass: 169.5834032
• Monoisotopic Mass: 169.00945507
• SMILES: [nH]1c2c(cc(c(c2)Cl)F)cc1
• Canonical SMILES: Clc1cc2[nH]ccc2cc1F
• InChI: InChI=1S/C8H5ClFN/c9-6-4-8-5(1-2-11-8)3-7(6)10/h1-4,11H
• InChIKey: ANGRSSWNBDJESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 122509-72-2
• MDL Number: MFCD01074496
• PubChem SID: 162087939
• PubChem CID: 2773648

CALCULATED PROPERTIES

• Acid pKa: 16.283642
• 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: 17.07673 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107°C

Safety Information

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

Product Information

• Purity: 95+%