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

• ChemBase ID: 61012
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1c(cc[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C10H10N2O/c1-13-9-4-2-3-8(7-9)10-5-6-11-12-10/h2-7H,1H3,(H,11,12)
• InChIKey: JAZQIOZMPNVSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 144026-74-4
• MDL Number: MFCD01940432
• PubChem SID: 162026753
• PubChem CID: 2736766

CALCULATED PROPERTIES

• Acid pKa: 14.782098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.152678
• LogD (pH = 7.4): 2.1528323
• Log P: 2.1528342
• Molar Refractivity: 50.9728 cm^3
• Polarizability: 20.63044 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-91°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 97%