1-(2-chloroethyl)-4-phenyl-1H-pyrazole hydrochloride

• ChemBase ID: 235529
• Molecular Formular: C11H12Cl2N2
• Molecular Mass: 243.13238
• Monoisotopic Mass: 242.03775375
• SMILES: c1(cn(nc1)CCCl)c1ccccc1.Cl
• Canonical SMILES: ClCCn1ncc(c1)c1ccccc1.Cl
• InChI: InChI=1S/C11H11ClN2.ClH/c12-6-7-14-9-11(8-13-14)10-4-2-1-3-5-10;/h1-5,8-9H,6-7H2;1H
• InChIKey: KJDLNRNIINTECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-4-phenyl-1H-pyrazole hydrochloride
• IUPAC Traditional name: 1-(2-chloroethyl)-4-phenylpyrazole hydrochloride
• Synonyms: 1-(2-chloroethyl)-4-phenyl-1H-pyrazole hydrochloride

Database IDs

• MDL Number: MFCD22056428
• PubChem SID: 164291439
• PubChem CID: 71755533

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7127664
• LogD (pH = 7.4): 2.7128203
• Log P: 2.712821
• Molar Refractivity: 69.4409 cm^3
• Polarizability: 23.513304 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 2.737

Product Information

• Purity: 95%