potassium 2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetate

• ChemBase ID: 241707
• Molecular Formular: C10H6F3KN2O2
• Molecular Mass: 282.2603496
• Monoisotopic Mass: 282.00184378
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)[O-])C(F)(F)F.[K+]
• Canonical SMILES: [O-]C(=O)Cn1c2ccccc2nc1C(F)(F)F.[K+]
• InChI: InChI=1S/C10H7F3N2O2.K/c11-10(12,13)9-14-6-3-1-2-4-7(6)15(9)5-8(16)17;/h1-4H,5H2,(H,16,17);/q;+1/p-1
• InChIKey: SDAWIKJGCFQHQO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetate
• IUPAC Traditional name: potassium 2-[2-(trifluoromethyl)-1,3-benzodiazol-1-yl]acetate
• Synonyms: potassium [2-(trifluoromethyl)-1H-benzimidazol-1-yl]acetate

Database IDs

• MDL Number: MFCD04614039
• PubChem SID: 164297617
• PubChem CID: 5027502

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.0695362
• Log P: 1.974519
• Molar Refractivity: 62.2378 cm^3
• Polarizability: 19.947216 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.8037558
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46176207

PROPERTIES

Physical Property

• Melting Point: 304 - 306°C
• Hydrophobicity(logP): -0.883

Product Information

• Purity: 95%