4-fluoro-1H-indole

• ChemBase ID: 64412
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: c12c([nH]cc1)cccc2F
• Canonical SMILES: Fc1cccc2c1cc[nH]2
• InChI: InChI=1S/C8H6FN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H
• InChIKey: ZWKIJOPJWWZLDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1H-indole
• IUPAC Traditional name: 4-fluoro-1H-indole
• Synonyms: 4-Fluoro-1H-indole; 4-Fluoroindole; 4-Fluoroindole; 4-氟吲哚

Database IDs

• CAS Number: 387-43-9
• MDL Number: MFCD00055992
• PubChem SID: 162030151; 24869313
• PubChem CID: 2774502

CALCULATED PROPERTIES

• Acid pKa: 16.18945
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.2147098
• LogD (pH = 7.4): 2.2147098
• Log P: 2.2147098
• Molar Refractivity: 37.3609 cm^3
• Polarizability: 15.188648 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-33°C; 30-32 °C(lit.)
• Boiling Point: 90 °C/0.4 mmHg(lit.); 90°C/0.4mm

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Store at -20°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C8H6FN

DETAILS

Sigma Aldrich - 457396

Packaging
1 g in glass bottle
Application

• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Reactant for preparation of antifungal agents2
• Reactant for preparation of Sodium-Dependent Glucose Co-transporter 2 (SGLT2) Inhibitors for the Management of Hyperglycemia in Diabetes3
• Reactant for preparation of Potent Selective Serotonin Reuptake Inhibitors4
• Reactant for preparation of Inhibitors of HIV-1 attachment5
• Reactant for preparation of monoamine reuptake inhibitors6
• Reactant for preparation of histone deacetylase (HDAC) inhibitors7
• Reactant for preparation of inhibitors of proliferation of human breast cancer cells8