tert-butyl 2-(chlorozincio)acetate

• ChemBase ID: 77965
• Molecular Formular: C6H11ClO2Zn
• Molecular Mass: 215.98334
• Monoisotopic Mass: 213.97389927
• SMILES: O(C(=O)C[Zn]Cl)C(C)(C)C
• Canonical SMILES: Cl[Zn]CC(=O)OC(C)(C)C
• InChI: InChI=1S/C6H11O2.ClH.Zn/c1-5(7)8-6(2,3)4;;/h1H2,2-4H3;1H;/q;;+1/p-1
• InChIKey: AVSJYWPEIJPINM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(chlorozincio)acetate
• IUPAC Traditional name: tert-butyl 2-(chlorozincio)acetate
• Synonyms: [2-(tert-Butoxy)-2-oxoethyl](chloro)zinc; 2-(tert-Butoxy)-2-oxoethylzinc chloride 0.5M solution in diethyl ether

Database IDs

• CAS Number: 321745-86-2
• MDL Number: MFCD00671972
• PubChem SID: 162042804
• PubChem CID: 24722599

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6173
• LogD (pH = 7.4): 0.6173
• Log P: 0.6173
• Molar Refractivity: 36.4923 cm^3
• Polarizability: 17.87768 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 35°C
• Density: 0.706

Safety Information

• Storage Warning: Extremely Flammable/Harmful/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold