3-chloro-1H-indole

• ChemBase ID: 268525
• Molecular Formular: C8H6ClN
• Molecular Mass: 151.59294
• Monoisotopic Mass: 151.01887688
• SMILES: [nH]1cc(c2c1cccc2)Cl
• Canonical SMILES: Clc1c[nH]c2c1cccc2
• InChI: InChI=1S/C8H6ClN/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H
• InChIKey: GVSMQKKMAYLKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1H-indole
• IUPAC Traditional name: 3-chloro-1H-indole
• Synonyms: 3-chloro-1H-indole

Database IDs

• MDL Number: MFCD09250863
• PubChem SID: 164324435
• PubChem CID: 177790

CALCULATED PROPERTIES

• Acid pKa: 14.915801
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.6760526
• LogD (pH = 7.4): 2.6760526
• Log P: 2.6760526
• Molar Refractivity: 41.9493 cm^3
• Polarizability: 17.435448 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 3.069

Product Information

• Purity: 95%