tert-butyl 2-chloro-2-oxoacetate

• ChemBase ID: 235678
• Molecular Formular: C6H9ClO3
• Molecular Mass: 164.58686
• Monoisotopic Mass: 164.02402183
• SMILES: C(=O)(C(=O)Cl)OC(C)(C)C
• Canonical SMILES: O=C(C(=O)Cl)OC(C)(C)C
• InChI: InChI=1S/C6H9ClO3/c1-6(2,3)10-5(9)4(7)8/h1-3H3
• InChIKey: UDACWKHNECHEBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-chloro-2-oxoacetate
• IUPAC Traditional name: tert-butyl 2-chloro-2-oxoacetate
• Synonyms: tert-butyl 2-chloro-2-oxoacetate

Database IDs

• MDL Number: MFCD03788742
• PubChem SID: 164291588
• PubChem CID: 11126621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7027651
• LogD (pH = 7.4): 1.7027651
• Log P: 1.7027651
• Molar Refractivity: 36.8718 cm^3
• Polarizability: 14.633873 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%