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

• ChemBase ID: 12731
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: c1(ccc2c(c1)nc([nH]2)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)8-13-5-2-1-4(7(15)16)3-6(5)14-8/h1-3H,(H,13,14)(H,15,16)
• InChIKey: KGOXEOVTUNSMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid; 2-(trifluoromethyl)-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid; 2-(trifluoromethyl)-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-Trifluoromethyl-1H-benzoimidazole-5-carboxylic acid; 2-(trifluoromethyl)-1H-benzimidazole-5-carboxylic acid; 2-Trifluoromethyl-3H-benzoimidazole-5-carboxylic acid; 2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid

Database IDs

• CAS Number: 82791-93-3
• MDL Number: MFCD01554219; MFCD01309785
• PubChem SID: 160976038
• PubChem CID: 646135

CALCULATED PROPERTIES

• Acid pKa: 3.802433
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28551334
• LogD (pH = 7.4): -1.1695851
• Log P: 2.0542681
• Molar Refractivity: 47.6756 cm^3
• Polarizability: 18.251217 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.644

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%