3-Nitrophenylboronic Acid Pinacol Ester - CAS 68716-48-3
Catalog: |
BB033616 |
Product Name: |
3-Nitrophenylboronic Acid Pinacol Ester |
CAS: |
68716-48-3 |
Synonyms: |
4,4,5,5-tetramethyl-2-(3-nitrophenyl)-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-(3-nitrophenyl)-1,3,2-dioxaborolane |
IUPAC Name: | 4,4,5,5-tetramethyl-2-(3-nitrophenyl)-1,3,2-dioxaborolane |
Description: | 3-Nitrophenylboronic Acid Pinacol Ester (CAS# 68716-48-3) is used in the preparation of [(pyrimidoindolyl)phenyl]benzamide derivatives and analogs as Janus kinase inhibitors. |
Molecular Weight: | 249.07 |
Molecular Formula: | C12H16NO4B |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)[N+](=O)[O-] |
InChI: | InChI=1S/C12H16BNO4/c1-11(2)12(3,4)18-13(17-11)9-6-5-7-10(8-9)14(15)16/h5-8H,1-4H3 |
InChI Key: | JWEAFTZTLIGAQU-UHFFFAOYSA-N |
Boiling Point: | 351.7 °C at 760 mmHg |
Melting Point: | 76-80 °C (lit.) |
Flash Point: | Not applicable |
Purity: | 97 % |
Density: | 1.14 g/cm3 |
Storage: | 2-8 °C |
MDL: | MFCD05663879 |
LogP: | 2.41720 |
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 |
CN-111574426-A | Diamine monomer containing isoindigo structure and black polyimide synthesized from diamine monomer | 20200527 |
CN-113302186-A | Nitration | 20181026 |
EP-3717464-B1 | Nitration | 20181026 |
CN-109694382-B | Method for preparing arylboronic acid ester at room temperature | 20171023 |
CN-111278827-A | Mutant isocitrate dehydrogenase inhibitors, compositions and methods thereof | 20170724 |
Complexity: | 324 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 249.1172382 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 249.1172382 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 64.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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