1-(2,4-dichlorophenyl)-1H-pyrazole

• ChemBase ID: 248978
• Molecular Formular: C9H6Cl2N2
• Molecular Mass: 213.06334
• Monoisotopic Mass: 211.99080356
• SMILES: n1(c2c(cc(cc2)Cl)Cl)nccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)n1cccn1
• InChI: InChI=1S/C9H6Cl2N2/c10-7-2-3-9(8(11)6-7)13-5-1-4-12-13/h1-6H
• InChIKey: RMLPOSMKQSCCOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-1H-pyrazole
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)pyrazole
• Synonyms: 1-(2,4-dichlorophenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD12192637
• PubChem SID: 164304888
• PubChem CID: 12100783

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2670982
• LogD (pH = 7.4): 3.267153
• Log P: 3.2671537
• Molar Refractivity: 54.0293 cm^3
• Polarizability: 21.153158 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 3.736

Product Information

• Purity: 95%