2-(3-chloro-4-fluorophenyl)-1H-indole

• ChemBase ID: 9563
• Molecular Formular: C14H9ClFN
• Molecular Mass: 245.6793632
• Monoisotopic Mass: 245.04075519
• SMILES: c1ccc2c(c1)[nH]c(c2)c1ccc(c(c1)Cl)F
• Canonical SMILES: Fc1ccc(cc1Cl)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C14H9ClFN/c15-11-7-10(5-6-12(11)16)14-8-9-3-1-2-4-13(9)17-14/h1-8,17H
• InChIKey: QNYJRNHACDLRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-fluorophenyl)-1H-indole
• IUPAC Traditional name: 2-(3-chloro-4-fluorophenyl)-1H-indole
• Synonyms: 2-(3-Chloro-4-fluorophenyl)indole; 2-(3-Chloro-4-fluorophenyl)indole 97%; 2-(3-chloro-4-fluorophenyl)-1H-indole; 2-(3-Chloro-4-fluorophenyl)indole; 2-(3-氯-4-氟苯基)吲哚

Database IDs

• CAS Number: 1868-88-8
• MDL Number: MFCD00068179
• PubChem SID: 160972870
• PubChem CID: 2736577

CALCULATED PROPERTIES

• Acid pKa: 15.092527
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.385981
• LogD (pH = 7.4): 4.385981
• Log P: 4.385981
• Molar Refractivity: 67.1794 cm^3
• Polarizability: 28.038023 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173°C; 170-173°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 97%; 98%