7-(trifluoromethyl)-1H-indole-2-carboxylic acid

• ChemBase ID: 15611
• Molecular Formular: C10H6F3NO2
• Molecular Mass: 229.1553496
• Monoisotopic Mass: 229.0350631
• SMILES: c1ccc2c(c1C(F)(F)F)[nH]c(c2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)c(ccc2)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)6-3-1-2-5-4-7(9(15)16)14-8(5)6/h1-4,14H,(H,15,16)
• InChIKey: PISPPXUYIZNQMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 7-(trifluoromethyl)-1H-indole-2-carboxylic acid
• Synonyms: 7-(Trifluoromethyl)-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 883541-39-7
• MDL Number: MFCD02664424
• PubChem SID: 160978918
• PubChem CID: 4692844

CALCULATED PROPERTIES

• Acid pKa: 3.5989072
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.63102967
• LogD (pH = 7.4): -0.8159464
• Log P: 2.5274403
• Molar Refractivity: 50.2519 cm^3
• Polarizability: 19.032984 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.18

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%