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

• ChemBase ID: 50690
• Molecular Formular: C9H5BrF3N
• Molecular Mass: 264.0419096
• Monoisotopic Mass: 262.95574583
• SMILES: c1(C(F)(F)F)cc2c(cc1Br)cc[nH]2
• Canonical SMILES: Brc1cc2cc[nH]c2cc1C(F)(F)F
• InChI: InChI=1S/C9H5BrF3N/c10-7-3-5-1-2-14-8(5)4-6(7)9(11,12)13/h1-4,14H
• InChIKey: BANFNSUAJPLWMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03094968
• PubChem SID: 162055453
• PubChem CID: 45588049

CALCULATED PROPERTIES

• Acid pKa: 16.03032
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.7186089
• LogD (pH = 7.4): 3.7186089
• Log P: 3.7186089
• Molar Refractivity: 50.741 cm^3
• Polarizability: 19.572998 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%