ethyl 5-chloro-3-(trifluoromethyl)-1H-indole-2-carboxylate

• ChemBase ID: 43451
• Molecular Formular: C12H9ClF3NO2
• Molecular Mass: 291.6535696
• Monoisotopic Mass: 291.02739087
• SMILES: c1(c([nH]c2c1cc(cc2)Cl)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C(F)(F)F)cc(cc2)Cl
• InChI: InChI=1S/C12H9ClF3NO2/c1-2-19-11(18)10-9(12(14,15)16)7-5-6(13)3-4-8(7)17-10/h3-5,17H,2H2,1H3
• InChIKey: BIHDRPWSICJOMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-3-(trifluoromethyl)-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-3-(trifluoromethyl)-1H-indole-2-carboxylate
• Synonyms: Ethyl 5-chloro-3-(trifluoromethyl)-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD12025897
• PubChem SID: 162048214
• PubChem CID: 45588241

CALCULATED PROPERTIES

• Acid pKa: 9.619995
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8341582
• LogD (pH = 7.4): 3.8318985
• Log P: 3.834187
• Molar Refractivity: 64.5744 cm^3
• Polarizability: 24.848822 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 166 °C; 165-166°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%