3-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 15662
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)C=O
• Canonical SMILES: O=Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C10H7ClN2O/c11-9-3-1-7(2-4-9)10-8(6-14)5-12-13-10/h1-6H,(H,12,13)
• InChIKey: XSFZGZIGMMWQKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(4-Chlorophenyl)-1H-pyrazole-4-carbaldehyde; 3-(4-CHLORO-PHENYL)-1H-PYRAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 350997-67-0
• MDL Number: MFCD01993678; MFCD04967058
• PubChem SID: 160978969
• PubChem CID: 609912

CALCULATED PROPERTIES

• Acid pKa: 10.735962
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.62701
• LogD (pH = 7.4): 2.6268532
• Log P: 2.6270525
• Molar Refractivity: 55.8984 cm^3
• Polarizability: 21.84663 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.261

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%