5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 61823
• Molecular Formular: C5H3F3N2O2
• Molecular Mass: 180.0847296
• Monoisotopic Mass: 180.01466201
• SMILES: [nH]1nc(c(c1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1c[nH]nc1C(F)(F)F
• InChI: InChI=1S/C5H3F3N2O2/c6-5(7,8)3-2(4(11)12)1-9-10-3/h1H,(H,9,10)(H,11,12)
• InChIKey: VHKMTORCXXPIFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid; 3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(trifluoromethyl)-2H-pyrazole-4-carboxylic acid; 3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-(Trifluoromethyl)pyrazole-4-carboxylic acid; 5-(Trifluoromethyl)-1H-pyrazole-4-carboxylic acid; 3-(Trifluoromethyl)pyrazole-4-carboxylic acid; 3-(Trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 1259932-11-0; 543739-84-0
• MDL Number: MFCD04125015; MFCD00661951
• PubChem SID: 162027562
• PubChem CID: 1473086

CALCULATED PROPERTIES

• Acid pKa: 3.305416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4475869
• LogD (pH = 7.4): -2.6763213
• Log P: 0.7328623
• Molar Refractivity: 32.8528 cm^3
• Polarizability: 11.267825 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-253 °C; 255-257°C

Safety Information

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

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C5H3F3N2O2

DETAILS

Sigma Aldrich - 733989

包装
1 g in glass bottle