4-Phenoxyphenylboronic Acid - CAS 51067-38-0
Catalog: |
BB027314 |
Product Name: |
4-Phenoxyphenylboronic Acid |
CAS: |
51067-38-0 |
Synonyms: |
(4-phenoxyphenyl)boronic acid; (4-phenoxyphenyl)boronic acid |
IUPAC Name: | (4-phenoxyphenyl)boronic acid |
Description: | 4-Phenoxyphenylboronic Acid (CAS# 51067-38-0) is an intermediate used to prepare biphenyl derivatives of nitotrifluoromethoxybenzyloxydihydroimidazooxazines with antitubercular activity. It is also used in the synthesis of pyrrolo pyrimidines as potent inhibitors of Lck kinase. |
Molecular Weight: | 214.02 |
Molecular Formula: | C12H11O3B |
Canonical SMILES: | B(C1=CC=C(C=C1)OC2=CC=CC=C2)(O)O |
InChI: | InChI=1S/C12H11BO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9,14-15H |
InChI Key: | KFXUHRXGLWUOJT-UHFFFAOYSA-N |
Boiling Point: | 377 °C at 760 mmHg |
Melting Point: | 141-145 °C (lit.) |
Flash Point: | Not applicable |
Purity: | ≥ 95.0 % |
Density: | 1.23 g/cm3 |
MDL: | MFCD00093312 |
LogP: | 1.15870 |
GHS Hazard Statement: | H302 (16.67%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113200986-A | Preparation method of ibrutinib intermediate | 20210429 |
CN-113200987-A | Preparation method of ibrutinib | 20210429 |
CN-112851671-A | 4-substituted pyrido [2,3-d ] pyrimidine-7-ketone compound and preparation method and application thereof | 20210208 |
CN-112939971-A | Coumarin compound and preparation method and application thereof | 20210208 |
CN-112772662-A | Application of small molecular compound in promoting plant growth and development | 20210113 |
PMID | Publication Date | Title | Journal |
21936546 | 20111104 | Synthesis of functionalized cinnamaldehyde derivatives by an oxidative Heck reaction and their use as starting materials for preparation of Mycobacterium tuberculosis 1-deoxy-D-xylulose-5-phosphate reductoisomerase inhibitors | The Journal of organic chemistry |
19731939 | 20091008 | Synthesis and evaluation of 3-(dihydroxyboryl)benzoic acids as D,D-carboxypeptidase R39 inhibitors | Journal of medicinal chemistry |
18983142 | 20081211 | Discovery and development of fatty acid amide hydrolase (FAAH) inhibitors | Journal of medicinal chemistry |
Complexity: | 196 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 214.0801244 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 214.0801244 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 49.7 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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