5-(trifluoromethyl)-1H-1,3-benzodiazole-2-carboxylic acid

• ChemBase ID: 65167
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: c1(ccc2[nH]c(nc2c1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1[nH]c2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)4-1-2-5-6(3-4)14-7(13-5)8(15)16/h1-3H,(H,13,14)(H,15,16)
• InChIKey: CNQZCURJVWLZKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1H-1,3-benzodiazole-2-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-1,3-benzodiazole-2-carboxylic acid
• Synonyms: 5-Trifluoromethyl-1H-benzoimidazole-2-carboxylic acid; 2-Carboxy-5-(trifluoromethyl)-1H-benzimidazole; 5-(Trifluoromethyl)-1H-benzimidazole-2-carboxylic acid

Database IDs

• CAS Number: 2107-39-3
• MDL Number: MFCD11052827
• PubChem SID: 162030906
• PubChem CID: 11644299

CALCULATED PROPERTIES

• Acid pKa: 1.7365097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0925787
• LogD (pH = 7.4): -1.264983
• Log P: 1.7385923
• Molar Refractivity: 47.6756 cm^3
• Polarizability: 18.254997 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 96%