3-Cyanobenzylboronic acid pinacol ester - CAS 517920-57-9
Catalog: |
BB069158 |
Product Name: |
3-Cyanobenzylboronic acid pinacol ester |
CAS: |
517920-57-9 |
Synonyms: |
3-Cyanobenzylboronic acid pinacol ester; 3-((4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)methyl)benzonitrile; 3-[(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile |
IUPAC Name: | 3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile |
Description: | 3-Cyanobenzylboronic acid pinacol ester |
Molecular Weight: | 243.11 |
Molecular Formula: | C14H18BNO2 |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)CC2=CC(=CC=C2)C#N |
InChI: | InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)9-11-6-5-7-12(8-11)10-16/h5-8H,9H2,1-4H3 |
InChI Key: | KSRQVEBUMGQLQE-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: | 342 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 243.143059 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 243.143059 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 42.2Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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