[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol

• ChemBase ID: 41305
• Molecular Formular: C12H10ClF3N2O2
• Molecular Mass: 306.6682096
• Monoisotopic Mass: 306.03828991
• SMILES: c1(c(c(n(n1)C)Oc1ccc(Cl)cc1)CO)C(F)(F)F
• Canonical SMILES: OCc1c(Oc2ccc(cc2)Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H10ClF3N2O2/c1-18-11(20-8-4-2-7(13)3-5-8)9(6-19)10(17-18)12(14,15)16/h2-5,19H,6H2,1H3
• InChIKey: DIVFCQKXUCIGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
• Synonyms: [5-(4-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol 97%; [5-(4-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol

Database IDs

• MDL Number: MFCD00172650
• PubChem SID: 162046068
• PubChem CID: 2773826

CALCULATED PROPERTIES

• Acid pKa: 13.90956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0910773
• LogD (pH = 7.4): 3.0910776
• Log P: 3.0910778
• Molar Refractivity: 77.6779 cm^3
• Polarizability: 24.898615 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%