2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetic acid

• ChemBase ID: 12512
• Molecular Formular: C10H7F3N2O2
• Molecular Mass: 244.1699896
• Monoisotopic Mass: 244.04596213
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)Cn1c2ccccc2nc1C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O2/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)
• InChIKey: GPOYZFXQCCJBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: [2-(trifluoromethyl)-1,3-benzodiazol-1-yl]acetic acid
• Synonyms: (2-Trifluoromethyl-benzoimidazol-1-yl)-acetic acid; [2-(trifluoromethyl)-1H-benzimidazol-1-yl]acetic acid; [2-(Trifluoromethyl)-1H-benzimidazol-1-yl]acetic acid 97%; 2-(2-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)acetic acid

Database IDs

• CAS Number: 313241-14-4
• MDL Number: MFCD00994711
• PubChem SID: 160975819
• PubChem CID: 675083

CALCULATED PROPERTIES

• Acid pKa: 3.8037558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46176207
• LogD (pH = 7.4): -1.0695362
• Log P: 1.974519
• Molar Refractivity: 51.4007 cm^3
• Polarizability: 20.064941 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C; 247.5-248.5°C
• Hydrophobicity(logP): 1.945

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%