1-[2-(2-chloroethoxy)ethyl]-1H-pyrazole

• ChemBase ID: 30082
• Molecular Formular: C7H11ClN2O
• Molecular Mass: 174.62804
• Monoisotopic Mass: 174.05599066
• SMILES: n1(nccc1)CCOCCCl
• Canonical SMILES: ClCCOCCn1cccn1
• InChI: InChI=1S/C7H11ClN2O/c8-2-6-11-7-5-10-4-1-3-9-10/h1,3-4H,2,5-7H2
• InChIKey: UJSDSCNMNQTDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chloroethoxy)ethyl]-1H-pyrazole
• IUPAC Traditional name: 1-[2-(2-chloroethoxy)ethyl]pyrazole
• Synonyms: 1-[2-(2-Chloro-ethoxy)-ethyl]-1H-pyrazole; 1-[2-(2-chloroethoxy)ethyl]-1H-pyrazole

Database IDs

• MDL Number: MFCD03727228
• PubChem SID: 160993389
• PubChem CID: 3125293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0184903
• LogD (pH = 7.4): 1.0186186
• Log P: 1.0186203
• Molar Refractivity: 55.3482 cm^3
• Polarizability: 16.983961 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.774

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%