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

• ChemBase ID: 30620
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(c2c(cc(cc2)C)C=O)nccc1
• Canonical SMILES: O=Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C11H10N2O/c1-9-3-4-11(10(7-9)8-14)13-6-2-5-12-13/h2-8H,1H3
• InChIKey: LUDLYOVAMFPRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 956723-07-2
• MDL Number: MFCD09054722
• PubChem SID: 160993927
• PubChem CID: 26316535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2849317
• LogD (pH = 7.4): 2.2849874
• Log P: 2.2849882
• Molar Refractivity: 56.0449 cm^3
• Polarizability: 21.072033 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H10N2O

DETAILS

Sigma Aldrich - CBR00137

Other Notes
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Legal Information
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