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

• ChemBase ID: 15580
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)C=O
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1C=O
• InChI: InChI=1S/C11H10N2O2/c1-15-10-4-2-8(3-5-10)11-9(7-14)6-12-13-11/h2-7H,1H3,(H,12,13)
• InChIKey: QSGGFCPKXTULQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 199682-73-0
• MDL Number: MFCD01133696
• PubChem SID: 160978887
• PubChem CID: 737224

CALCULATED PROPERTIES

• Acid pKa: 10.9768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8652892
• LogD (pH = 7.4): 1.8652217
• Log P: 1.8653365
• Molar Refractivity: 57.5568 cm^3
• Polarizability: 22.501373 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C
• Hydrophobicity(logP): 2.49

Safety Information

• Storage Warning: Air Sensitive; 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: 95%; 97%; 98%