6-fluoro-2-methyl-1H-indole

• ChemBase ID: 99649
• Molecular Formular: C9H8FN
• Molecular Mass: 149.1649232
• Monoisotopic Mass: 149.06407748
• SMILES: [nH]1c2cc(ccc2cc1C)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(c2)C
• InChI: InChI=1S/C9H8FN/c1-6-4-7-2-3-8(10)5-9(7)11-6/h2-5,11H,1H3
• InChIKey: DQDVUUGKFGUZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-methyl-1H-indole
• IUPAC Traditional name: 6-fluoro-2-methyl-1H-indole
• Synonyms: 6-Fluoro-2-methyl-1H-indole; 6-Fluoro-2-methylindole

Database IDs

• CAS Number: 40311-13-5
• MDL Number: MFCD09027714
• PubChem SID: 162085912
• PubChem CID: 9942185

CALCULATED PROPERTIES

• Acid pKa: 16.202124
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.414271
• LogD (pH = 7.4): 2.414271
• Log P: 2.414271
• Molar Refractivity: 42.5106 cm^3
• Polarizability: 16.9477 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%