ethyl 3-chloro-2,2-dimethyl-3-oxopropanoate

• ChemBase ID: 795889
• Molecular Formular: C7H11ClO3
• Molecular Mass: 178.61344
• Monoisotopic Mass: 178.03967189
• SMILES: C(=O)(C(C(=O)Cl)(C)C)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)Cl)(C)C
• InChI: InChI=1S/C7H11ClO3/c1-4-11-6(10)7(2,3)5(8)9/h4H2,1-3H3
• InChIKey: NLMSRVZREZMYNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-2,2-dimethyl-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-chloro-2,2-dimethyl-3-oxopropanoate
• Synonyms: Ethyl 3-chloro-2,2-diMethyl-3-oxopropanoate

Database IDs

• CAS Number: 64244-87-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.803915
• LogD (pH = 7.4): 1.803915
• Log P: 1.803915
• Molar Refractivity: 41.4395 cm^3
• Polarizability: 16.438572 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%