tert-butyl 2-chloro-2,2-difluoroacetate

• ChemBase ID: 100785
• Molecular Formular: C6H9ClF2O2
• Molecular Mass: 186.5842664
• Monoisotopic Mass: 186.02591365
• SMILES: O(C(C)(C)C)C(=O)C(Cl)(F)F
• Canonical SMILES: O=C(C(Cl)(F)F)OC(C)(C)C
• InChI: InChI=1S/C6H9ClF2O2/c1-5(2,3)11-4(10)6(7,8)9/h1-3H3
• InChIKey: CZLHJJSAELHRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-chloro-2,2-difluoroacetate
• IUPAC Traditional name: tert-butyl 2-chloro-2,2-difluoroacetate
• Synonyms: tert-Butyl chlorodifluoroacetate

Database IDs

• CAS Number: 167308-43-2
• MDL Number: MFCD00153088
• PubChem SID: 162087961
• PubChem CID: 2736442

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3155231
• LogD (pH = 7.4): 2.3155231
• Log P: 2.3155231
• Molar Refractivity: 37.0634 cm^3
• Polarizability: 14.2216835 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant