3,4-(Methylenedioxy)phenylboronic Acid - CAS 94839-07-3
Catalog: |
BB041565 |
Product Name: |
3,4-(Methylenedioxy)phenylboronic Acid |
CAS: |
94839-07-3 |
Synonyms: |
1,3-benzodioxol-5-ylboronic acid; 1,3-benzodioxol-5-ylboronic acid |
IUPAC Name: | 1,3-benzodioxol-5-ylboronic acid |
Description: | Reactant involved in: Petasis reaction between glyoxylic acid, α-amino phosphonates, and organylboronic acids; Mannich-type multicomponent assembly and 1,3-dipolar cycloaddition for synthesis of tetrahydroisoquinoline fused isoxazolidine scafford; Suzuki-Miyaura cross-coupling of aryl and heteroaryl halides; Oxidative Heck reaction for synthesis of functionalized cinnamaldehyde derivatives; Intramolecular Alder-ene and Pictet-Spengler reactions for synthesis of crinine. |
Molecular Weight: | 165.94 |
Molecular Formula: | C7H7O4B |
Canonical SMILES: | B(C1=CC2=C(C=C1)OCO2)(O)O |
InChI: | InChI=1S/C7H7BO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3,9-10H,4H2 |
InChI Key: | CMHPUBKZZPSUIQ-UHFFFAOYSA-N |
Boiling Point: | 347.342 °C at 760 mmHg |
Melting Point: | 224-229 °C (lit.) |
Flash Point: | Not applicable |
Purity: | ≥ 95 % |
Density: | 1.423 g/cm3 |
Storage: | Keep in dark place, Sealed in dry, Room Temperature |
MDL: | MFCD01009695 |
LogP: | -0.90490 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2016024053-A1 | Novel 2,5-Substituted Pyrimidines | 20140716 |
US-9315490-B2 | 2,5-substituted pyrimidines | 20140716 |
WO-2015187089-A1 | Mth1 inhibitors for treatment of inflammatory and autoimmune conditions | 20140604 |
WO-2015161142-A1 | Quinoxaline compounds and uses thereof | 20140418 |
WO-2015157093-A1 | 2,3-disubstituted pyridine compounds as tgf-beta inhibitors and methods of use | 20140408 |
PMID | Publication Date | Title | Journal |
21378917 | 20090901 | Metal-free carbon-carbon bond-forming reductive coupling between boronic acids and tosylhydrazones | Nature chemistry |
Complexity: | 164 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 166.0437389 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 166.0437389 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 58.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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