6-fluoro-1H-indole

• ChemBase ID: 11793
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: [nH]1ccc2ccc(cc12)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C8H6FN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H
• InChIKey: YYFFEPUCAKVRJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1H-indole
• IUPAC Traditional name: 6-fluoro-1H-indole
• Synonyms: 6-Fluoro-1H-indole; 6-Fluoroindole; NSC 520436; 6-Fluoroindole; 6-氟吲哚

Database IDs

• CAS Number: 399-51-9
• EC Number: 000-000-0
• MDL Number: MFCD00056933
• Beilstein Number: 112192
• PubChem SID: 24861689; 160975100; 24870689
• PubChem CID: 351278

CALCULATED PROPERTIES

• Acid pKa: 16.023088
• 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: 15.183826 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76 °C; 72-76 °C(lit.); 74-77°C; 74-77°C; 76 - 77°C
• Hydrophobicity(logP): 2.443

Safety Information

• Storage Condition: 0°C, Desiccate, Protect from light
• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥98.0% (GC); 95%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C8H6FN

DETAILS

MP Biomedicals - 02158106

Off-white powder

Sigma Aldrich - 349593

Packaging
1, 5 g in glass bottle
Application

• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Reactant for preparation of antibacterial agents2
• Reactant for preparation of antifungal agents3
• Reactant for preparation of Sodium-Dependent Glucose Co-transporter 2 (SGLT2) Inhibitors for the Management of Hyperglycemia in Diabetes4
• Reactant for preparation of Potent Selective Serotonin Reuptake Inhibitors5,6
• Reactant for preparation of Inhibitors of HIV-1 attachment7