1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 40047
• Molecular Formular: C6H5F3N2O2
• Molecular Mass: 194.1113096
• Monoisotopic Mass: 194.03031207
• SMILES: c1(c(cn(n1)C)C(=O)O)C(F)(F)F
• Canonical SMILES: Cn1cc(c(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C6H5F3N2O2/c1-11-2-3(5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
• InChIKey: FZNKJQNEJGXCJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid; 3-(Trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid; 3-(三氟甲基)-1-甲基-1H-吡唑-4-甲酸

Database IDs

• CAS Number: 113100-53-1
• MDL Number: MFCD01936005
• PubChem SID: 162044810
• PubChem CID: 2775665

CALCULATED PROPERTIES

• Acid pKa: 3.2969763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8634179
• LogD (pH = 7.4): -2.1043699
• Log P: 1.3223876
• Molar Refractivity: 47.8193 cm^3
• Polarizability: 12.932836 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C; 200-204 °C; 210 - 212 °C; 210-212°C
• Hydrophobicity(logP): 0.441

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 2
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H5F3N2O2

DETAILS

Sigma Aldrich - 705527

Packaging
1 g in glass bottle