5-(trifluoromethoxy)-1H-indole-2-carboxylic acid

• ChemBase ID: 9176
• Molecular Formular: C10H6F3NO3
• Molecular Mass: 245.1547496
• Monoisotopic Mass: 245.02997772
• SMILES: c1(ccc2c(c1)cc([nH]2)C(=O)O)OC(F)(F)F
• Canonical SMILES: OC(=O)c1[nH]c2c(c1)cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C10H6F3NO3/c11-10(12,13)17-6-1-2-7-5(3-6)4-8(14-7)9(15)16/h1-4,14H,(H,15,16)
• InChIKey: DJJJSHFPEISHFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethoxy)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethoxy)-1H-indole-2-carboxylic acid
• Synonyms: 5-(Trifluoromethoxy)indole-2-carboxylic acid; 5-(Trifluoromethoxy)-1H-indole-2-carboxylic acid 97%; 5-(trifluoromethoxy)-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 175203-84-6
• MDL Number: MFCD00276997
• PubChem SID: 160972483
• PubChem CID: 2777290

CALCULATED PROPERTIES

• Acid pKa: 3.6014328
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.186728
• LogD (pH = 7.4): -0.26183376
• Log P: 3.0807035
• Molar Refractivity: 47.3485 cm^3
• Polarizability: 19.81253 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-201°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%