3-(2-chlorophenyl)-1H-pyrazole

• ChemBase ID: 40319
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: n1c(c2c(Cl)cccc2)cc[nH]1
• Canonical SMILES: Clc1ccccc1c1cc[nH]n1
• InChI: InChI=1S/C9H7ClN2/c10-8-4-2-1-3-7(8)9-5-6-11-12-9/h1-6H,(H,11,12)
• InChIKey: DWBQZNMWKPXWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2-chlorophenyl)-1H-pyrazole
• Synonyms: 3-(2-Chlorophenyl)-1H-pyrazole; 3-(2-Chlorophenyl)pyrazole

Database IDs

• CAS Number: 59843-55-9
• MDL Number: MFCD00111882
• PubChem SID: 162045082
• PubChem CID: 2735799

CALCULATED PROPERTIES

• Acid pKa: 14.640055
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9144511
• LogD (pH = 7.4): 2.9145489
• Log P: 2.91455
• Molar Refractivity: 49.3144 cm^3
• Polarizability: 19.968801 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 77 °C; 76-77°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%