1-(3,4-dichlorophenyl)-1H-pyrazole

• ChemBase ID: 248980
• Molecular Formular: C9H6Cl2N2
• Molecular Mass: 213.06334
• Monoisotopic Mass: 211.99080356
• SMILES: n1(nccc1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)n1cccn1
• InChI: InChI=1S/C9H6Cl2N2/c10-8-3-2-7(6-9(8)11)13-5-1-4-12-13/h1-6H
• InChIKey: RAWYYAUKEAIOFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-1H-pyrazole
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)pyrazole
• Synonyms: 1-(3,4-dichlorophenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD12192634
• PubChem SID: 164304890
• PubChem CID: 20572459

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2670965
• LogD (pH = 7.4): 3.267153
• Log P: 3.2671537
• Molar Refractivity: 54.0293 cm^3
• Polarizability: 21.167799 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 3.616

Product Information

• Purity: 95%