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

• ChemBase ID: 89650
• Molecular Formular: C11H19BO4
• Molecular Mass: 226.07716
• Monoisotopic Mass: 226.13763949
• SMILES: B1(/C=C/C(=O)OCC)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CCOC(=O)/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H19BO4/c1-6-14-9(13)7-8-12-15-10(2,3)11(4,5)16-12/h7-8H,6H2,1-5H3
• InChIKey: ZXDDITJXZPTHFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate; ethyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate; ethyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate
• Synonyms: Ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acrylate; Ethyl (2E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate; Ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acrylate, [(E)-2-(Ethoxycarbonyl)ethenyl]boronic acid, pinacol ester; [(E)-2-(Ethoxycarbonyl)vinyl]boronic acid, pinacol ester; 2-ETHOXYCARBONYLVINYLBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1009307-13-4
• MDL Number: MFCD09271784
• PubChem SID: 162076513
• PubChem CID: 23553751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3515
• LogD (pH = 7.4): 3.3515
• Log P: 3.3515
• Molar Refractivity: 56.5544 cm^3
• Polarizability: 24.1635 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 95+%; 98%