4,6-difluoro-1H-indole

• ChemBase ID: 21419
• Molecular Formular: C8H5F2N
• Molecular Mass: 153.1288064
• Monoisotopic Mass: 153.03900561
• SMILES: c1c(cc2c(c1F)cc[nH]2)F
• Canonical SMILES: Fc1cc(F)c2c(c1)[nH]cc2
• InChI: InChI=1S/C8H5F2N/c9-5-3-7(10)6-1-2-11-8(6)4-5/h1-4,11H
• InChIKey: MHICCULQVCEWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-1H-indole
• IUPAC Traditional name: 4,6-difluoro-1H-indole
• Synonyms: 4,6-Difluoro-1H-indole; 4,6-Difluoroindole; 4,6-Difluoroindole; 4,6-二氟吲哚

Database IDs

• CAS Number: 199526-97-1
• MDL Number: MFCD01075213
• PubChem SID: 160984726
• PubChem CID: 2778736

CALCULATED PROPERTIES

• Acid pKa: 15.793929
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.3574116
• LogD (pH = 7.4): 2.3574116
• Log P: 2.3574116
• Molar Refractivity: 37.5773 cm^3
• Polarizability: 14.855751 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Store under inert gas/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: false; 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%