ethyl 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate

• ChemBase ID: 289407
• Molecular Formular: C18H25BO4
• Molecular Mass: 316.1997
• Monoisotopic Mass: 316.18458968
• SMILES: O=C(C1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1)OCC
• Canonical SMILES: CCOC(=O)C1(CC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H25BO4/c1-6-21-15(20)18(11-12-18)13-7-9-14(10-8-13)19-22-16(2,3)17(4,5)23-19/h7-10H,6,11-12H2,1-5H3
• InChIKey: ZYSWTQGHMDIKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate
• IUPAC Traditional name: ethyl 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate
• Synonyms: Ethyl 1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)cyclopropanecarboxylate

Database IDs

• CAS Number: 1257213-52-7
• MDL Number: MFCD18383419
• PubChem SID: 180674938
• PubChem CID: 53217182

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.629
• LogD (pH = 7.4): 4.629
• Log P: 4.629
• Molar Refractivity: 83.8117 cm^3
• Polarizability: 35.078888 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%