ethyl 6-chlorohex-2-enoate

• ChemBase ID: 800952
• Molecular Formular: C8H13ClO2
• Molecular Mass: 176.64062
• Monoisotopic Mass: 176.06040734
• SMILES: C(=O)(C=CCCCCl)OCC
• Canonical SMILES: ClCCCC=CC(=O)OCC
• InChI: InChI=1S/C8H13ClO2/c1-2-11-8(10)6-4-3-5-7-9/h4,6H,2-3,5,7H2,1H3
• InChIKey: CKAKSKNWORUGDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chlorohex-2-enoate
• IUPAC Traditional name: ethyl 6-chlorohex-2-enoate
• Synonyms: 6-Chloro-hex-2-enoic acid ethyl ester

Database IDs

• CAS Number: 72448-92-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4626682
• LogD (pH = 7.4): 2.4626682
• Log P: 2.4626682
• Molar Refractivity: 46.6643 cm^3
• Polarizability: 17.83518 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%