6-chloro-2-methyl-1H-indole

• ChemBase ID: 22120
• Molecular Formular: C9H8ClN
• Molecular Mass: 165.61952
• Monoisotopic Mass: 165.03452694
• SMILES: c1c(cc2c(c1)cc([nH]2)C)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(c2)C
• InChI: InChI=1S/C9H8ClN/c1-6-4-7-2-3-8(10)5-9(7)11-6/h2-5,11H,1H3
• InChIKey: NNJZGKJLPCDYQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methyl-1H-indole
• IUPAC Traditional name: 6-chloro-2-methyl-1H-indole
• Synonyms: 6-Chloro-2-methyl-1H-indole; 6-Chloro-2-methylindole

Database IDs

• CAS Number: 6127-17-9
• MDL Number: MFCD09027716
• PubChem SID: 160985427
• PubChem CID: 271553

CALCULATED PROPERTIES

• Acid pKa: 16.24512
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.8756137
• LogD (pH = 7.4): 2.8756137
• Log P: 2.8756137
• Molar Refractivity: 47.099 cm^3
• Polarizability: 19.179445 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77°C

Safety Information

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

Product Information

• Purity: 95+%