3,5-Difluoro-4-(methoxycarbonyl)phenylboronic Acid Pinacol Ester - CAS 1321613-00-6
Catalog: |
BB067704 |
Product Name: |
3,5-Difluoro-4-(methoxycarbonyl)phenylboronic Acid Pinacol Ester |
CAS: |
1321613-00-6 |
Synonyms: |
Methyl 2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; 4-(Methoxycarbonyl)-3,5-difluorophenylboronic acid pinacol ester; 3,5-Difluoro-4-(methoxycarbonyl)phenylboronic acid pinacol ester |
IUPAC Name: | methyl 2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate |
Description: | 3,5-Difluoro-4-(methoxycarbonyl)phenylboronic Acid Pinacol Ester is used as a reactant in the synthesis of sterically crowded hydrogen-bonded hexagonal network frameworks. |
Molecular Weight: | 298.09 |
Molecular Formula: | C14H17BF2O4 |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C(=C2)F)C(=O)OC)F |
InChI: | InChI=1S/C14H17BF2O4/c1-13(2)14(3,4)21-15(20-13)8-6-9(16)11(10(17)7-8)12(18)19-5/h6-7H,1-5H3 |
InChI Key: | DLAZQBFMFDOBGT-UHFFFAOYSA-N |
References: | Hisaki, Ichiro, et al. Mat. Chem. Frontiers, 2(2), 338-346 (2018). |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 388 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 298.1187955 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 298.1187955 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 44.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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