5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 39974
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: c1(c(c(nn1C)C)C=O)Oc1ccc(Cl)cc1
• Canonical SMILES: O=Cc1c(C)nn(c1Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C12H11ClN2O2/c1-8-11(7-16)12(15(2)14-8)17-10-5-3-9(13)4-6-10/h3-7H,1-2H3
• InChIKey: IYPAPVDFYYEDPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
• Synonyms: 5-(4-Chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 109925-13-5
• MDL Number: MFCD00215390
• PubChem SID: 161003281
• PubChem CID: 2766854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4384093
• LogD (pH = 7.4): 2.4385989
• Log P: 2.4386013
• Molar Refractivity: 76.4358 cm^3
• Polarizability: 24.786924 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 75 °C; 74-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%