3-Ethynylphenylboronic Acid Pinacol Ester - CAS 946168-04-3
Catalog: |
BB041433 |
Product Name: |
3-Ethynylphenylboronic Acid Pinacol Ester |
CAS: |
946168-04-3 |
Synonyms: |
2-(3-ethynylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(3-ethynylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane |
IUPAC Name: | 2-(3-ethynylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane |
Description: | 3-Ethynylphenylboronic Acid Pinacol Ester (CAS# 946168-04-3) is a useful research chemical. |
Molecular Weight: | 228.09 |
Molecular Formula: | C14H17O2B |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C#C |
InChI: | InChI=1S/C14H17BO2/c1-6-11-8-7-9-12(10-11)15-16-13(2,3)14(4,5)17-15/h1,7-10H,2-5H3 |
InChI Key: | SJDFLZSEQGKSDJ-UHFFFAOYSA-N |
Storage: | Sealed in dry, 2-8 °C |
MDL: | MFCD16294529 |
LogP: | 1.96710 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2018115362-A1 | Process for preparing 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzonitrile (crisaborole) | 20161222 |
EP-3294728-A1 | Substituted quinoxaline derivatives | 20150513 |
US-2018118718-A1 | Substituted Quinoxaline Derivatives | 20150513 |
WO-2016180537-A1 | Substituted quinoxaline derivatives | 20150513 |
Complexity: | 323 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 228.1321599 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 228.1321599 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 18.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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