6-chloro-5-methyl-1H-indole

• ChemBase ID: 292708
• Molecular Formular: C9H8ClN
• Molecular Mass: 165.61952
• Monoisotopic Mass: 165.03452694
• SMILES: Cc1cc2c([nH]cc2)cc1Cl
• Canonical SMILES: Clc1cc2[nH]ccc2cc1C
• InChI: InChI=1S/C9H8ClN/c1-6-4-7-2-3-11-9(7)5-8(6)10/h2-5,11H,1H3
• InChIKey: SZUUANOGBHUNNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-methyl-1H-indole
• IUPAC Traditional name: 6-chloro-5-methyl-1H-indole
• Synonyms: 6-Chloro-5-methyl-1H-indole

Database IDs

• CAS Number: 162100-42-7
• PubChem SID: 180678239
• PubChem CID: 10773354

CALCULATED PROPERTIES

• Acid pKa: 16.363514
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.1894739
• LogD (pH = 7.4): 3.1894739
• Log P: 3.1894739
• Molar Refractivity: 46.9905 cm^3
• Polarizability: 19.181004 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%