3-{3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}-1H-pyrazole

• ChemBase ID: 41112
• Molecular Formular: C16H12ClFN2O
• Molecular Mass: 302.7306832
• Monoisotopic Mass: 302.06221891
• SMILES: c1(COc2cc(c3n[nH]cc3)ccc2)c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1COc1cccc(c1)c1cc[nH]n1)Cl
• InChI: InChI=1S/C16H12ClFN2O/c17-14-5-2-6-15(18)13(14)10-21-12-4-1-3-11(9-12)16-7-8-19-20-16/h1-9H,10H2,(H,19,20)
• InChIKey: VNOSYSKGIXGACZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}-1H-pyrazole
• IUPAC Traditional name: 3-{3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}-1H-pyrazole
• Synonyms: 3-[3-(2-Chloro-6-fluorobenzyloxy)phenyl]-1H-pyrazole; 3-{3-[(2-Chloro-6-fluorobenzyl)oxy]phenyl}-1H-pyrazole

Database IDs

• MDL Number: MFCD03425750
• PubChem SID: 162045875
• PubChem CID: 2783024

CALCULATED PROPERTIES

• Acid pKa: 14.781715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.623898
• LogD (pH = 7.4): 4.624052
• Log P: 4.624054
• Molar Refractivity: 80.6066 cm^3
• Polarizability: 31.710869 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127 °C; 125-127°C

Safety Information

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

Product Information

• Purity: >95%