5-(1-phenoxyethyl)-1H-pyrazole

• ChemBase ID: 42533
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1([nH]ncc1)C(Oc1ccccc1)C
• Canonical SMILES: CC(c1ccn[nH]1)Oc1ccccc1
• InChI: InChI=1S/C11H12N2O/c1-9(11-7-8-12-13-11)14-10-5-3-2-4-6-10/h2-9H,1H3,(H,12,13)
• InChIKey: NLJDPJOZCWCBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-phenoxyethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(1-phenoxyethyl)-2H-pyrazole
• Synonyms: 5-(1-Phenoxyethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00139123
• PubChem SID: 162047296
• PubChem CID: 4364910

CALCULATED PROPERTIES

• Acid pKa: 13.564077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.18068
• LogD (pH = 7.4): 2.180806
• Log P: 2.1808078
• Molar Refractivity: 55.1175 cm^3
• Polarizability: 21.085468 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%