1-[(2-chlorophenyl)methyl]-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 252133
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1(ncc(c1)C=O)Cc1c(Cl)cccc1
• Canonical SMILES: O=Cc1cnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C11H9ClN2O/c12-11-4-2-1-3-10(11)7-14-6-9(8-15)5-13-14/h1-6,8H,7H2
• InChIKey: QYTVCQUUYIWDPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]pyrazole-4-carbaldehyde
• Synonyms: 1-(2-chlorobenzyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD08239618
• PubChem SID: 164308043
• PubChem CID: 9167320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4421072
• LogD (pH = 7.4): 2.4421258
• Log P: 2.442126
• Molar Refractivity: 70.9628 cm^3
• Polarizability: 22.271694 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.734

Product Information

• Purity: 95%