5-methoxy-2-(1H-pyrazol-1-yl)benzaldehyde

• ChemBase ID: 50213
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(c2c(cc(cc2)OC)C=O)nccc1
• Canonical SMILES: O=Cc1cc(OC)ccc1n1cccn1
• InChI: InChI=1S/C11H10N2O2/c1-15-10-3-4-11(9(7-10)8-14)13-6-2-5-12-13/h2-8H,1H3
• InChIKey: WBOASTROTLWICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(1H-pyrazol-1-yl)benzaldehyde
• IUPAC Traditional name: 5-methoxy-2-(pyrazol-1-yl)benzaldehyde
• Synonyms: 5-Methoxy-2-(1H-pyrazol-1-yl)benzaldehyde; 5-Methoxy-2-(1H-pyrazol-1-yl)benzaldehyde

Database IDs

• CAS Number: 1015845-56-3
• MDL Number: MFCD08059860
• PubChem SID: 162054976
• PubChem CID: 28063743

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6138391
• LogD (pH = 7.4): 1.6138947
• Log P: 1.6138954
• Molar Refractivity: 57.4669 cm^3
• Polarizability: 21.816782 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H10N2O2

DETAILS

Sigma Aldrich - CBR00580

Other Notes
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Legal Information
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