6-fluoro-7-methyl-1H-indole

• ChemBase ID: 142922
• Molecular Formular: C9H8FN
• Molecular Mass: 149.1649232
• Monoisotopic Mass: 149.06407748
• SMILES: Cc1c(ccc2c1[nH]cc2)F
• Canonical SMILES: Fc1ccc2c(c1C)[nH]cc2
• InChI: InChI=1S/C9H8FN/c1-6-8(10)3-2-7-4-5-11-9(6)7/h2-5,11H,1H3
• InChIKey: NWXBSWUAWHBOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-7-methyl-1H-indole
• IUPAC Traditional name: 6-fluoro-7-methyl-1H-indole
• Synonyms: 6-Fluoro-7-methylindole; 6-氟-7-甲基吲哚

Database IDs

• CAS Number: 57817-10-4
• MDL Number: MFCD09027021
• PubChem SID: 162237148
• PubChem CID: 12272799

CALCULATED PROPERTIES

• Acid pKa: 16.493443
• 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: 16.95142 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-82 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41-52/53
• Safety Statements: 26-39-61
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8FN

DETAILS

Sigma Aldrich - 707147

Packaging
250 mg in glass bottle