tert-butyl 4,4,4-trichlorobutanoate

• ChemBase ID: 73559
• Molecular Formular: C8H13Cl3O2
• Molecular Mass: 247.54662
• Monoisotopic Mass: 245.9981127
• SMILES: O(C(=O)CCC(Cl)(Cl)Cl)C(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CCC(Cl)(Cl)Cl
• InChI: InChI=1S/C8H13Cl3O2/c1-7(2,3)13-6(12)4-5-8(9,10)11/h4-5H2,1-3H3
• InChIKey: YEMUJFOOIIUEGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4,4,4-trichlorobutanoate
• IUPAC Traditional name: tert-butyl 4,4,4-trichlorobutanoate
• Synonyms: tert-Butyl 4,4,4-trichlorobutyrate 95+%

Database IDs

• MDL Number: MFCD00101200
• PubChem SID: 162038478
• PubChem CID: 2735697

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9318337
• LogD (pH = 7.4): 2.9318337
• Log P: 2.9318337
• Molar Refractivity: 55.734 cm^3
• Polarizability: 21.921974 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant