7-bromo-5-chloro-1H-indole

• ChemBase ID: 287546
• Molecular Formular: C8H5BrClN
• Molecular Mass: 230.489
• Monoisotopic Mass: 228.92938885
• SMILES: Clc1cc2c([nH]cc2)c(Br)c1
• Canonical SMILES: Clc1cc(Br)c2c(c1)cc[nH]2
• InChI: InChI=1S/C8H5BrClN/c9-7-4-6(10)3-5-1-2-11-8(5)7/h1-4,11H
• InChIKey: CBQDZTGRYHTJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-chloro-1H-indole
• IUPAC Traditional name: 7-bromo-5-chloro-1H-indole
• Synonyms: 7-Bromo-5-chloroindole

Database IDs

• CAS Number: 292636-08-9
• MDL Number: MFCD09880061
• PubChem SID: 180673077
• PubChem CID: 24729504

CALCULATED PROPERTIES

• Acid pKa: 15.420766
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.4448051
• LogD (pH = 7.4): 3.4448051
• Log P: 3.4448051
• Molar Refractivity: 49.5721 cm^3
• Polarizability: 20.149515 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%