1-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 30604
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: n1(ncc(c1)C=O)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1cnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H7ClN2O/c11-9-1-3-10(4-2-9)13-6-8(7-14)5-12-13/h1-7H
• InChIKey: VZQVRKCGPMBZQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-chlorophenyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde; 1-(4-Chloro-phenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 63874-99-7
• MDL Number: MFCD07643175
• PubChem SID: 160993911
• PubChem CID: 6483886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3756027
• LogD (pH = 7.4): 2.3756113
• Log P: 2.3756113
• Molar Refractivity: 55.8085 cm^3
• Polarizability: 21.16082 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.93

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%