3-Chloro-4-cyanophenylboronic acid pinacol ester - CAS 548797-51-9
Catalog: |
BB069826 |
Product Name: |
3-Chloro-4-cyanophenylboronic acid pinacol ester |
CAS: |
548797-51-9 |
Synonyms: |
2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile; 3-Chloro-4-cyanophenylboronic acid pinacol ester |
IUPAC Name: | 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile |
Description: | 3-Chloro-4-cyanophenylboronic acid pinacol ester |
Molecular Weight: | 263.53 |
Molecular Formula: | C13H15BClNO2 |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C#N)Cl |
InChI: | InChI=1S/C13H15BClNO2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-16)11(15)7-10/h5-7H,1-4H3 |
InChI Key: | ZOSROBSLLRBHDG-UHFFFAOYSA-N |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 360 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 263.0884366 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 263.0884366 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 42.2Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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