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

• ChemBase ID: 40409
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: n1(nccc1)CCCl
• Canonical SMILES: ClCCn1cccn1
• InChI: InChI=1S/C5H7ClN2/c6-2-5-8-4-1-3-7-8/h1,3-4H,2,5H2
• InChIKey: HUZHIOQELFFZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 96450-53-2
• MDL Number: MFCD00173067
• PubChem SID: 162045172
• PubChem CID: 642214

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

• Boiling Point: 60 °C @ 0.3 mBar; 60°C/0.3mm
• Hydrophobicity(logP): 0.849

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%