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

• ChemBase ID: 141881
• Molecular Formular: C12H9F3N2O3
• Molecular Mass: 286.2066696
• Monoisotopic Mass: 286.05652682
• SMILES: COc1ccc(cc1)n1c(c(cn1)C(=O)O)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C12H9F3N2O3/c1-20-8-4-2-7(3-5-8)17-10(12(13,14)15)9(6-16-17)11(18)19/h2-6H,1H3,(H,18,19)
• InChIKey: KABDVMIQQQDCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid; 1-(4-甲氧苯基)-5-(三氟甲基)-1H-吡唑-4-羧酸

Database IDs

• CAS Number: 98534-83-9
• MDL Number: MFCD03934806
• PubChem SID: 24883058; 162236114
• PubChem CID: 5169045

CALCULATED PROPERTIES

• Acid pKa: 3.2905402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16394018
• LogD (pH = 7.4): -1.071492
• Log P: 2.3568256
• Molar Refractivity: 63.9903 cm^3
• Polarizability: 23.545418 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-167 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H9F3N2O3

DETAILS

Sigma Aldrich - 639826

Packaging
1, 5 g in glass bottle