3-(2-chloroethoxy)prop-1-ene

• ChemBase ID: 797969
• Molecular Formular: C5H9ClO
• Molecular Mass: 120.57736
• Monoisotopic Mass: 120.03419259
• SMILES: C=CCOCCCl
• Canonical SMILES: ClCCOCC=C
• InChI: InChI=1S/C5H9ClO/c1-2-4-7-5-3-6/h2H,1,3-5H2
• InChIKey: PZNYRERWHNMQFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethoxy)prop-1-ene
• IUPAC Traditional name: 3-(2-chloroethoxy)prop-1-ene
• Synonyms: 3-(2-Chloro-ethoxy)-propene

Database IDs

• CAS Number: 1462-39-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5202891
• LogD (pH = 7.4): 1.5202891
• Log P: 1.5202891
• Molar Refractivity: 31.5185 cm^3
• Polarizability: 12.223718 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%