5,6-dichloro-1H-indole

• ChemBase ID: 77708
• Molecular Formular: C8H5Cl2N
• Molecular Mass: 186.038
• Monoisotopic Mass: 184.97990453
• SMILES: [nH]1ccc2c1cc(c(c2)Cl)Cl
• Canonical SMILES: Clc1cc2[nH]ccc2cc1Cl
• InChI: InChI=1S/C8H5Cl2N/c9-6-3-5-1-2-11-8(5)4-7(6)10/h1-4,11H
• InChIKey: ILINOHVVKWYAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-1H-indole
• IUPAC Traditional name: 5,6-dichloro-1H-indole
• Synonyms: 5,6-Dichloro-1H-indole; 5,6-Dichloroindole

Database IDs

• CAS Number: 121859-57-2
• MDL Number: MFCD01075036
• PubChem SID: 162042579
• PubChem CID: 10487776

CALCULATED PROPERTIES

• Acid pKa: 16.100248
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.2800972
• LogD (pH = 7.4): 3.2800972
• Log P: 3.2800972
• Molar Refractivity: 46.7541 cm^3
• Polarizability: 19.288538 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 95+%