tert-butyl 2,2-dichlorocyclopropane-1-carboxylate

• ChemBase ID: 83437
• Molecular Formular: C8H12Cl2O2
• Molecular Mass: 211.08568
• Monoisotopic Mass: 210.02143498
• SMILES: O(C(=O)C1C(C1)(Cl)Cl)C(C)(C)C
• Canonical SMILES: O=C(C1CC1(Cl)Cl)OC(C)(C)C
• InChI: InChI=1S/C8H12Cl2O2/c1-7(2,3)12-6(11)5-4-8(5,9)10/h5H,4H2,1-3H3
• InChIKey: LJLQISYXQQRLDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,2-dichlorocyclopropane-1-carboxylate
• IUPAC Traditional name: tert-butyl 2,2-dichlorocyclopropane-1-carboxylate
• Synonyms: tert-Butyl 2,2-dichlorocyclopropane-1-carboxylate

Database IDs

• MDL Number: MFCD00101193
• PubChem SID: 162070555
• PubChem CID: 2780296

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4946237
• LogD (pH = 7.4): 2.4946237
• Log P: 2.4946237
• Molar Refractivity: 48.786 cm^3
• Polarizability: 19.285372 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true