7-fluoro-1H-indole

• ChemBase ID: 100686
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: [nH]1c2c(cccc2cc1)F
• Canonical SMILES: Fc1cccc2c1[nH]cc2
• InChI: InChI=1S/C8H6FN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H
• InChIKey: XONKJZDHGCMRRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1H-indole
• IUPAC Traditional name: 7-fluoro-1H-indole
• Synonyms: 7-Fluoro-1H-indole; 7-Fluoroindole; 7-Fluoroindole; 7-氟吲哚

Database IDs

• CAS Number: 387-44-0
• EC Number: 000-000-0
• MDL Number: MFCD01074502
• Beilstein Number: 114740
• PubChem SID: 162086986
• PubChem CID: 2774504

CALCULATED PROPERTIES

• Acid pKa: 14.775023
• 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: 15.190473 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-63°C; 61-63°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%