3-(4-methoxyphenyl)-1H-pyrazole

• ChemBase ID: 92787
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1c(c2ccc(cc2)OC)cc[nH]1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C10H10N2O/c1-13-9-4-2-8(3-5-9)10-6-7-11-12-10/h2-7H,1H3,(H,11,12)
• InChIKey: QUSABYOAMXPMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1H-pyrazole
• Synonyms: 3-(4-Methoxyphenyl)-1H-pyrazole; 3-(4-Methoxyphenyl)-1H-pyrazole; 3-(4-甲氧基苯基)-1H-吡唑

Database IDs

• CAS Number: 27069-17-6
• MDL Number: MFCD00112008
• PubChem SID: 162079485
• PubChem CID: 599984

CALCULATED PROPERTIES

• Acid pKa: 14.878033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.152631
• LogD (pH = 7.4): 2.1528316
• Log P: 2.1528342
• Molar Refractivity: 50.9728 cm^3
• Polarizability: 20.626848 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-129°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%