prop-2-en-1-yl 2-chloro-2-oxoacetate

• ChemBase ID: 798651
• Molecular Formular: C5H5ClO3
• Molecular Mass: 148.5444
• Monoisotopic Mass: 147.9927217
• SMILES: O(C(=O)C(=O)Cl)CC=C
• Canonical SMILES: ClC(=O)C(=O)OCC=C
• InChI: InChI=1S/C5H5ClO3/c1-2-3-9-5(8)4(6)7/h2H,1,3H2
• InChIKey: HNOLIWBAJVIBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-chloro-2-oxoacetate
• IUPAC Traditional name: prop-2-en-1-yl 2-chloro-2-oxoacetate
• Synonyms: Allyl 2-chloro-2-oxoacetate; allyl 2-chloro-2-oxoacetate

Database IDs

• CAS Number: 74503-07-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3800553
• LogD (pH = 7.4): 1.3800553
• Log P: 1.3800553
• Molar Refractivity: 32.2289 cm^3
• Polarizability: 12.5726595 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%(GC)