2-(3-Hydroxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione - CAS 1257724-90-5
Catalog: |
BB006260 |
Product Name: |
2-(3-Hydroxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione |
CAS: |
1257724-90-5 |
Synonyms: |
2-(3-hydroxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione; 2-(3-hydroxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione |
IUPAC Name: | 2-(3-hydroxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione |
Description: | Suzuki Cross-Coupling with MIDA Boronates. |
Molecular Weight: | 249.03 |
Molecular Formula: | C11H12NO5B |
Canonical SMILES: | B1(OC(=O)CN(CC(=O)O1)C)C2=CC(=CC=C2)O |
InChI: | InChI=1S/C11H12BNO5/c1-13-6-10(15)17-12(18-11(16)7-13)8-3-2-4-9(14)5-8/h2-5,14H,6-7H2,1H3 |
InChI Key: | NZNGUMOTSLXTJB-UHFFFAOYSA-N |
Melting Point: | 204-209 °C |
Flash Point: | Not applicable |
Purity: | 97 % |
LogP: | -0.94290 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P317, P330, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-8629102-B2 | 3-hydroxyisothiazole 1-oxide derivatives | 20110427 |
Complexity: | 317 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 249.0808526 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 249.0808526 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 76.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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