3-bromo-5-chloro-6-(trifluoromethyl)-1H-indole

• ChemBase ID: 44023
• Molecular Formular: C9H4BrClF3N
• Molecular Mass: 298.4869696
• Monoisotopic Mass: 296.91677347
• SMILES: c1(C(F)(F)F)cc2c(cc1Cl)c(c[nH]2)Br
• Canonical SMILES: Clc1cc2c(Br)c[nH]c2cc1C(F)(F)F
• InChI: InChI=1S/C9H4BrClF3N/c10-6-3-15-8-2-5(9(12,13)14)7(11)1-4(6)8/h1-3,15H
• InChIKey: WHKBHMBUQBSAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chloro-6-(trifluoromethyl)-1H-indole
• IUPAC Traditional name: 3-bromo-5-chloro-6-(trifluoromethyl)-1H-indole
• Synonyms: 3-Bromo-5-chloro-6-(trifluoromethyl)-1H-indole

Database IDs

• MDL Number: MFCD12827786
• PubChem SID: 162048786
• PubChem CID: 45588315

CALCULATED PROPERTIES

• Acid pKa: 14.703869
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.322654
• LogD (pH = 7.4): 4.322654
• Log P: 4.322654
• Molar Refractivity: 55.5458 cm^3
• Polarizability: 21.595495 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91 °C; 89-91°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%