ethyl 4,6-dichloro-1H-indole-2-carboxylate

• ChemBase ID: 91923
• Molecular Formular: C11H9Cl2NO2
• Molecular Mass: 258.10066
• Monoisotopic Mass: 257.00103389
• SMILES: [nH]1c(cc2c1cc(cc2Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)cc(cc2Cl)Cl
• InChI: InChI=1S/C11H9Cl2NO2/c1-2-16-11(15)10-5-7-8(13)3-6(12)4-9(7)14-10/h3-5,14H,2H2,1H3
• InChIKey: YLAHLUPONQVSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dichloro-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 4,6-dichloro-1H-indole-2-carboxylate
• Synonyms: Ethyl 4,6-dichloro-1H-indole-2-carboxylate 97%; Ethyl 4,6-dichloro-1H-indole-2-carboxylate

Database IDs

• CAS Number: 53995-82-7
• MDL Number: MFCD00800654
• PubChem SID: 162078621
• PubChem CID: 2736407

CALCULATED PROPERTIES

• Acid pKa: 10.601555
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5603802
• LogD (pH = 7.4): 3.5601437
• Log P: 3.5603833
• Molar Refractivity: 63.4055 cm^3
• Polarizability: 25.573292 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-172°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%