3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 140921
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: Cc1c(cn(n1)c1ccccc1)C=O
• Canonical SMILES: O=Cc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C11H10N2O/c1-9-10(8-14)7-13(12-9)11-5-3-2-4-6-11/h2-8H,1H3
• InChIKey: CVCOOKQWHMGEDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-methyl-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-Methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde; 3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde; 3-甲基-1-苯基-1H-吡唑-4-甲醛

Database IDs

• CAS Number: 21487-48-9
• MDL Number: MFCD02705915
• PubChem SID: 162235159; 24885591
• PubChem CID: 848884

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9028525
• LogD (pH = 7.4): 1.9029357
• Log P: 1.9029368
• Molar Refractivity: 55.5952 cm^3
• Polarizability: 21.072039 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61 °C; 58 - 60°C
• Hydrophobicity(logP): 2.462

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C11H10N2O

DETAILS

Sigma Aldrich - 680745

Packaging
5 g in glass bottle