1,3-dimethyl-5-phenoxy-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 40826
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(c(c(nn1C)C)C=O)Oc1ccccc1
• Canonical SMILES: O=Cc1c(C)nn(c1Oc1ccccc1)C
• InChI: InChI=1S/C12H12N2O2/c1-9-11(8-15)12(14(2)13-9)16-10-6-4-3-5-7-10/h3-8H,1-2H3
• InChIKey: WCLPDOWYSKMISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-phenoxy-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1,3-dimethyl-5-phenoxypyrazole-4-carbaldehyde
• Synonyms: 1,3-Dimethyl-5-phenoxy-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 109925-10-2
• MDL Number: MFCD07698583
• PubChem SID: 162045589
• PubChem CID: 7062179

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8343647
• LogD (pH = 7.4): 1.8345542
• Log P: 1.8345566
• Molar Refractivity: 71.631 cm^3
• Polarizability: 22.892849 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C; Oil
• Hydrophobicity(logP): 2.364

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%