3-(2,5-dichlorophenyl)-1H-pyrazole

• ChemBase ID: 88042
• Molecular Formular: C9H6Cl2N2
• Molecular Mass: 213.06334
• Monoisotopic Mass: 211.99080356
• SMILES: n1c(c2c(ccc(c2)Cl)Cl)cc[nH]1
• Canonical SMILES: Clc1ccc(c(c1)c1cc[nH]n1)Cl
• InChI: InChI=1S/C9H6Cl2N2/c10-6-1-2-8(11)7(5-6)9-3-4-12-13-9/h1-5H,(H,12,13)
• InChIKey: HMOQLQHUOBDQKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dichlorophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2,5-dichlorophenyl)-1H-pyrazole
• Synonyms: 3-(2,5-dichlorophenyl)-1H-pyrazole; 3-(2,5-Dichlorophenyl)pyrazole

Database IDs

• MDL Number: MFCD02091525
• PubChem SID: 162075082
• PubChem CID: 2736074

CALCULATED PROPERTIES

• Acid pKa: 14.606272
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5185049
• LogD (pH = 7.4): 3.5185938
• Log P: 3.5185947
• Molar Refractivity: 54.1192 cm^3
• Polarizability: 21.823895 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 3.575

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%