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

• ChemBase ID: 235647
• Molecular Formular: C5H8Cl2N2
• Molecular Mass: 167.03642
• Monoisotopic Mass: 166.00645363
• SMILES: n1(nccc1)CCCl.Cl
• Canonical SMILES: ClCCn1cccn1.Cl
• InChI: InChI=1S/C5H7ClN2.ClH/c6-2-5-8-4-1-3-7-8;/h1,3-4H,2,5H2;1H
• InChIKey: FESQOZBBGOZBDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196425
• PubChem SID: 164291557
• PubChem CID: 71755555

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0654628
• LogD (pH = 7.4): 1.0655941
• Log P: 1.0655957
• Molar Refractivity: 44.3047 cm^3
• Polarizability: 12.590937 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.849

Product Information

• Purity: 95%