ethyl (2E)-3-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate

• ChemBase ID: 291155
• Molecular Formular: C17H23BO4
• Molecular Mass: 302.17312
• Monoisotopic Mass: 302.16893962
• SMILES: O=C(OCC)/C=C/c1ccccc1B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: CCOC(=O)/C=C/c1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H23BO4/c1-6-20-15(19)12-11-13-9-7-8-10-14(13)18-21-16(2,3)17(4,5)22-18/h7-12H,6H2,1-5H3/b12-11+
• InChIKey: GKWJVFYWVQLYNW-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
• Synonyms: (E)-Ethyl 3-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acrylate

Database IDs

• CAS Number: 1132669-74-9
• MDL Number: MFCD16036137
• PubChem SID: 180676686
• PubChem CID: 53217145

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3291
• LogD (pH = 7.4): 5.3291
• Log P: 5.3291
• Molar Refractivity: 82.2327 cm^3
• Polarizability: 33.80166 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%