3-(4-chlorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 30733
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C10H7ClN2O2/c11-7-3-1-6(2-4-7)9-8(10(14)15)5-12-13-9/h1-5H,(H,12,13)(H,14,15)
• InChIKey: QOICGDIFQWOONP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-(4-Chloro-phenyl)-1H-pyrazole-4-carboxylic acid; 3-(4-chlorophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 135641-91-7
• MDL Number: MFCD07367328
• PubChem SID: 160994040
• PubChem CID: 12189266

CALCULATED PROPERTIES

• Acid pKa: 3.3836846
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4547085
• LogD (pH = 7.4): -0.83843863
• Log P: 2.572133
• Molar Refractivity: 56.5706 cm^3
• Polarizability: 22.297209 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): 2.486

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%