6-fluoro-5-methyl-1H-indole

• ChemBase ID: 100137
• Molecular Formular: C9H8FN
• Molecular Mass: 149.1649232
• Monoisotopic Mass: 149.06407748
• SMILES: [nH]1c2c(cc(c(c2)F)C)cc1
• Canonical SMILES: Fc1cc2[nH]ccc2cc1C
• InChI: InChI=1S/C9H8FN/c1-6-4-7-2-3-11-9(7)5-8(6)10/h2-5,11H,1H3
• InChIKey: RCLYGQSMHKSQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-5-methyl-1H-indole
• IUPAC Traditional name: 6-fluoro-5-methyl-1H-indole
• Synonyms: 6-Fluoro-5-methylindole; 6-Fluoro-5-methyl-1H-indole

Database IDs

• CAS Number: 162100-95-0
• MDL Number: MFCD03094489
• PubChem SID: 162086265
• PubChem CID: 2774611

CALCULATED PROPERTIES

• Acid pKa: 16.356953
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.728131
• LogD (pH = 7.4): 2.728131
• Log P: 2.728131
• Molar Refractivity: 42.4021 cm^3
• Polarizability: 16.950113 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+%