{2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methanol

• ChemBase ID: 100273
• Molecular Formular: C12H11F3N2O
• Molecular Mass: 256.2237496
• Monoisotopic Mass: 256.08234764
• SMILES: OCc1c(cccc1)c1cc(nn1C)C(F)(F)F
• Canonical SMILES: OCc1ccccc1c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2O/c1-17-10(6-11(16-17)12(13,14)15)9-5-3-2-4-8(9)7-18/h2-6,18H,7H2,1H3
• InChIKey: HLMRFDCLSUXVQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methanol
• IUPAC Traditional name: {2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl}methanol
• Synonyms: {2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methanol; {2-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methanol; 2-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzyl alcohol 97%

Database IDs

• CAS Number: 892502-29-3
• MDL Number: MFCD09817511
• PubChem SID: 162086289
• PubChem CID: 24229659

CALCULATED PROPERTIES

• Acid pKa: 15.113767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4646804
• LogD (pH = 7.4): 2.4646814
• Log P: 2.4646814
• Molar Refractivity: 72.3927 cm^3
• Polarizability: 23.332586 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42.5-44°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%