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

• ChemBase ID: 7580
• Molecular Formular: C11H7F3N2O2
• Molecular Mass: 256.1806896
• Monoisotopic Mass: 256.04596213
• SMILES: c1cccc(c1)n1c(c(cn1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C11H7F3N2O2/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h1-6H,(H,17,18)
• InChIKey: SMPJBTIFNUUWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid; 1-Phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid 97%; 1-Phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid; 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid; 1-苯基-5-三氟甲基-1H-吡唑-4-羧酸

Database IDs

• CAS Number: 98534-81-7
• MDL Number: MFCD00173854
• PubChem SID: 160970887; 24883054
• PubChem CID: 688699

CALCULATED PROPERTIES

• Acid pKa: 3.2905405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32161188
• LogD (pH = 7.4): -0.9138206
• Log P: 2.5144968
• Molar Refractivity: 57.5271 cm^3
• Polarizability: 20.98311 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C; 134-138 °C(lit.); 136-139°C
• Hydrophobicity(logP): 2.501

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H7F3N2O2

DETAILS

Sigma Aldrich - 639761

Packaging
1 g in glass bottle