5-fluoro-1H-indole

• ChemBase ID: 8741
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: c1(F)cc2c(cc1)[nH]cc2
• Canonical SMILES: Fc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C8H6FN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
• InChIKey: ODFFPRGJZRXNHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-indole
• IUPAC Traditional name: 5-fluoro-1H-indole
• Synonyms: 5-Fluoroindole; NSC 88613; 5-Fluoroindole; 5-Fluoro-1H-indole 99%; 5-fluoro-1H-indole; 5-氟吲哚

Database IDs

• CAS Number: 399-52-0; 240812-93-5
• EC Number: 206-917-4
• MDL Number: MFCD00005671
• Beilstein Number: 112350
• PubChem SID: 24870683; 160972048; 24894987
• PubChem CID: 67861

CALCULATED PROPERTIES

• Acid pKa: 16.509756
• 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: 15.18387 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-47°C; 42-47°C; 44-46°C; 45-48 °C; 45-48 °C(lit.); 46 - 47°C
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Hydrophobicity(logP): 2.443

Safety Information

• Storage Condition: 0°C, Protect from light
• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• 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: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95%; 96+%; 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C8H6FN

DETAILS

MP Biomedicals - 02158105

Sealed ampule.
Off-white to tan crystals

Sigma Aldrich - F9108

Packaging
1 g in glass bottle
Application

• Reactant for preparation of 5-HT6 receptor ligands1
• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators2
• Reactant for preparation of antitumor agents3
• Reactant for preparation of antibacterial agents4
• Reactant for preparation of immunosuppressive agents5
• Reactant for preparation of Sodium-Dependent Glucose Co-transporter 2 (SGLT2) Inhibitors for the Management of Hyperglycemia in Diabetes6
• Reactant for preparation of Myeloperoxidase Inhibitors7
• Reactant for preparation of Potent Selective Serotonin Reuptake Inhibitors8

Sigma Aldrich - 47080

Application

• Reactant for preparation of 5-HT6 receptor ligands1
• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators2
• Reactant for preparation of antitumor agents3
• Reactant for preparation of antibacterial agents4
• Reactant for preparation of immunosuppressive agents5
• Reactant for preparation of Sodium-Dependent Glucose Co-transporter 2 (SGLT2) Inhibitors for the Management of Hyperglycemia in Diabetes6
• Reactant for preparation of Myeloperoxidase Inhibitors7
• Reactant for preparation of Potent Selective Serotonin Reuptake Inhibitors8