2-Cyanophenylboronic Acid - CAS 138642-62-3
Catalog: |
BB008821 |
Product Name: |
2-Cyanophenylboronic Acid |
CAS: |
138642-62-3 |
Synonyms: |
(2-cyanophenyl)boronic acid; (2-cyanophenyl)boronic acid |
IUPAC Name: | (2-cyanophenyl)boronic acid |
Description: | Employed in a rhodium-catalyzed [3+2] annulation with alkynes leading to substituted indenones. Useful in the synthesis of substitutes indenones or indanones. |
Molecular Weight: | 146.94 |
Molecular Formula: | C7H6NO2B |
Canonical SMILES: | B(C1=CC=CC=C1C#N)(O)O |
InChI: | InChI=1S/C7H6BNO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,10-11H |
InChI Key: | NPLZNDDFVCGRAG-UHFFFAOYSA-N |
Boiling Point: | 376.4 ℃ at 760 mmHg |
Melting Point: | 240 ℃ (dec.) (lit.) |
Flash Point: | Not applicable |
Purity: | ≥ 95.0 % |
Density: | 1.25 g/cm3 |
MDL: | MFCD01632208 |
LogP: | -0.76192 |
GHS Hazard Statement: | H302 (14.29%): 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 |
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PMID | Publication Date | Title | Journal |
16018655 | 20050721 | Rhodium-catalyzed annulation reactions of 2-cyanophenylboronic acid with alkynes and strained alkenes | Organic letters |
Complexity: | 175 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 147.0491586 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 147.0491586 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 64.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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