5-chloro-2-phenyl-1H-indole

• ChemBase ID: 69601
• Molecular Formular: C14H10ClN
• Molecular Mass: 227.6889
• Monoisotopic Mass: 227.05017701
• SMILES: [nH]1c(cc2cc(ccc12)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)cc([nH]2)c1ccccc1
• InChI: InChI=1S/C14H10ClN/c15-12-6-7-13-11(8-12)9-14(16-13)10-4-2-1-3-5-10/h1-9,16H
• InChIKey: GQGZSWYJDNGSBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-phenyl-1H-indole
• IUPAC Traditional name: 5-chloro-2-phenyl-1H-indole
• Synonyms: 5-Chloro-2-phenyl-1H-indole

Database IDs

• CAS Number: 23746-76-1
• MDL Number: MFCD00034706
• PubChem SID: 162035327
• PubChem CID: 1481465

CALCULATED PROPERTIES

• Acid pKa: 14.981996
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.243279
• LogD (pH = 7.4): 4.243279
• Log P: 4.243279
• Molar Refractivity: 66.963 cm^3
• Polarizability: 28.48323 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%