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

• ChemBase ID: 8915
• Molecular Formular: C11H6F3N3O4
• Molecular Mass: 301.1782496
• Monoisotopic Mass: 301.03104035
• SMILES: c1cc(ccc1n1c(c(cn1)C(=O)O)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C11H6F3N3O4/c12-11(13,14)9-8(10(18)19)5-15-16(9)6-1-3-7(4-2-6)17(20)21/h1-5H,(H,18,19)
• InChIKey: FGHNILTUXGDLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(4-Nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid; 1-(4-Nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid 97%; 1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid; 1-(4-硝基苯基)-5-(三氟甲基)-1H-吡唑-4-羧酸; 1-(4-硝基苯)-5-(三氟甲基)-1H-吡唑-4-羰酸

Database IDs

• CAS Number: 142818-03-9
• MDL Number: MFCD00173867
• PubChem SID: 24884418; 160972222
• PubChem CID: 688692

CALCULATED PROPERTIES

• Acid pKa: 3.29054
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26159573
• LogD (pH = 7.4): -0.97383654
• Log P: 2.4544811
• Molar Refractivity: 63.8476 cm^3
• Polarizability: 23.114017 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-203 °C; 200-204°C; 202-204°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H6F3N3O4

DETAILS

Sigma Aldrich - 659347

Packaging
1, 5 g in glass bottle