7-chloro-4-methyl-1H-indole

• ChemBase ID: 75460
• Molecular Formular: C9H8ClN
• Molecular Mass: 165.61952
• Monoisotopic Mass: 165.03452694
• SMILES: [nH]1c2c(c(ccc2Cl)C)cc1
• Canonical SMILES: Cc1ccc(c2c1cc[nH]2)Cl
• InChI: InChI=1S/C9H8ClN/c1-6-2-3-8(10)9-7(6)4-5-11-9/h2-5,11H,1H3
• InChIKey: VROAZBUBLKHGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methyl-1H-indole
• IUPAC Traditional name: 7-chloro-4-methyl-1H-indole
• Synonyms: 7-Chloro-4-methyl-1H-indole 95%; 7-Chloro-4-methyl-1H-indole

Database IDs

• CAS Number: 941294-27-5
• MDL Number: MFCD09475838
• PubChem SID: 162040378
• PubChem CID: 26369814

CALCULATED PROPERTIES

• Acid pKa: 15.728305
• 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: 19.196653 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%