3-{2-[(4-chlorophenyl)methoxy]phenyl}-1H-pyrazole

• ChemBase ID: 41679
• Molecular Formular: C16H13ClN2O
• Molecular Mass: 284.74022
• Monoisotopic Mass: 284.07164073
• SMILES: n1c(c2c(OCc3ccc(Cl)cc3)cccc2)cc[nH]1
• Canonical SMILES: Clc1ccc(cc1)COc1ccccc1c1cc[nH]n1
• InChI: InChI=1S/C16H13ClN2O/c17-13-7-5-12(6-8-13)11-20-16-4-2-1-3-14(16)15-9-10-18-19-15/h1-10H,11H2,(H,18,19)
• InChIKey: HYOPPZBEBKTALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-chlorophenyl)methoxy]phenyl}-1H-pyrazole
• IUPAC Traditional name: 3-{2-[(4-chlorophenyl)methoxy]phenyl}-1H-pyrazole
• Synonyms: 3-{2-[(4-Chlorobenzyl)oxy]phenyl}-1H-pyrazole

Database IDs

• MDL Number: MFCD11553022
• PubChem SID: 162046442
• PubChem CID: 36995419

CALCULATED PROPERTIES

• Acid pKa: 14.605164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4812675
• LogD (pH = 7.4): 4.481351
• Log P: 4.481352
• Molar Refractivity: 80.3902 cm^3
• Polarizability: 32.070103 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%