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

• ChemBase ID: 31348
• Molecular Formular: C6H5F3N2O2
• Molecular Mass: 194.1113096
• Monoisotopic Mass: 194.03031207
• SMILES: c1(nn(CC(=O)O)cc1)C(F)(F)F
• Canonical SMILES: OC(=O)Cn1ccc(n1)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O2/c7-6(8,9)4-1-2-11(10-4)3-5(12)13/h1-2H,3H2,(H,12,13)
• InChIKey: GTIGZYNSHOYHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(trifluoromethyl)pyrazol-1-yl]acetic acid
• Synonyms: (3-Trifluoromethyl-pyrazol-1-yl)-acetic acid; [3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid

Database IDs

• CAS Number: 926241-24-9
• MDL Number: MFCD04969231
• PubChem SID: 160994655
• PubChem CID: 2060883

CALCULATED PROPERTIES

• Acid pKa: 3.0249991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2975774
• LogD (pH = 7.4): -2.3288455
• Log P: 1.1427879
• Molar Refractivity: 46.6477 cm^3
• Polarizability: 13.011236 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 1.123

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%