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

• ChemBase ID: 9817
• Molecular Formular: C7H7F3N2O2
• Molecular Mass: 208.1378896
• Monoisotopic Mass: 208.04596213
• SMILES: c1c(c([nH]n1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn[nH]c1C(F)(F)F
• InChI: InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)
• InChIKey: VYXIHSAEOXPAEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate; ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-(trifluoromethyl)-2H-pyrazole-4-carboxylate; ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• Synonyms: Ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate; 4-(Ethoxycarbonyl)-5-trifluoromethyl-1H-pyrazole; ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate; Ethyl 3- (trifluoromethyl)-1H-pyrazole-4-carboxylate; 3-(Trifluoromethyl)pyrazole-4-carboxylic Acid Ethyl Ester; 3-Trifluoromethyl-1H-pyrazole-4-carboxylic Acid Ethyl Ester; Ethyl 3-Trifluoromethyl-1H-pyrazole-4-carboxylate; Ethyl 3-Trifluoromethylpyrazole-4-carboxylate; Ethyl 3-(Trifluoromethyl)pyrazole-4-carboxylate; Ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate 97%; Ethyl 3-trifluoromethyl-1H-pyrazole-4-carboxylate; 3-(三氟甲基)吡唑-4-甲酸乙酯; 3-三氟甲基-1H-吡唑-4-羧酸乙酯

Database IDs

• CAS Number: 155377-19-8
• MDL Number: MFCD03407995; MFCD00052083
• PubChem SID: 160973124; 24885663
• PubChem CID: 596095

CALCULATED PROPERTIES

• Acid pKa: 8.406326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9008789
• LogD (pH = 7.4): 1.8609098
• Log P: 1.9014136
• Molar Refractivity: 42.121 cm^3
• Polarizability: 14.954017 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C; 142-146°C; 144-148 °C; 145-148°C; 145-148°C; 147 - 148°C
• Hydrophobicity(logP): 2.066

Safety Information

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

Product Information

• Purity: >95%; 95%; 97%
• Empirical Formula (Hill Notation): C7H7F3N2O2

DETAILS

Sigma Aldrich - 681873

Packaging
1, 5 g in glass bottle