6-bromo-1-methyl-1H-indole

• ChemBase ID: 92837
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: n1(ccc2ccc(cc12)Br)C
• Canonical SMILES: Brc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C9H8BrN/c1-11-5-4-7-2-3-8(10)6-9(7)11/h2-6H,1H3
• InChIKey: PXHJDPPKNUGKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1-methyl-1H-indole
• IUPAC Traditional name: 6-bromo-1-methylindole
• Synonyms: 6-bromo-1-methyl-1H-indole; 6-Bromo-1-methyl-1H-indole 97%

Database IDs

• CAS Number: 125872-95-9
• MDL Number: MFCD08543444
• PubChem SID: 162079535
• PubChem CID: 15546854

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0644364
• LogD (pH = 7.4): 3.0644364
• Log P: 3.0644364
• Molar Refractivity: 49.664 cm^3
• Polarizability: 19.96045 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%