ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 7538
• Molecular Formular: C13H10F3N3O4
• Molecular Mass: 329.2314096
• Monoisotopic Mass: 329.06234048
• SMILES: c1c(ccc(c1)n1c(c(cn1)C(=O)OCC)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1cnn(c1C(F)(F)F)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10F3N3O4/c1-2-23-12(20)10-7-17-18(11(10)13(14,15)16)8-3-5-9(6-4-8)19(21)22/h3-7H,2H2,1H3
• InChIKey: QNUASRIZVSLLGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
• Synonyms: Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate; Ethyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-pyrazole-4-carboxylate; Ethyl 2-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate 97%; 1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid ethyl ester; 1-(4-硝基苯基)-5-三氟甲基-1H-吡唑-4-羧酸乙酯

Database IDs

• CAS Number: 175137-35-6
• MDL Number: MFCD00173868
• PubChem SID: 24884419; 160970845
• PubChem CID: 2737215

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.157182
• LogD (pH = 7.4): 3.157183
• Log P: 3.157183
• Molar Refractivity: 73.3653 cm^3
• Polarizability: 26.91297 Å^3
• Polar Surface Area: 87.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110 °C; 106-110°C; 107-109°C

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H10F3N3O4

DETAILS

Sigma Aldrich - 659355

Packaging
1, 5 g in glass bottle