| CAS Number | 1392812-18-8 |
| Catalog Number | AG01EHG2 |
| Chemical Name | 3-Nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile |
| IUPAC Name | 3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile |
| InChI | InChI=1S/C13H15BN2O4/c1-12(2)13(3,4)20-14(19-12)10-5-9(8-15)6-11(7-10)16(17)18/h5-7H,1-4H3 |
| InChI Key | YBBZZEWSMUSYDY-UHFFFAOYSA-N |
| MDL Number | MFCD22571939 |
| Molecular Formula | C13H15BN2O4 |
| Molecular Weight | 274.0802 |
| SMILES | CC1(OB(C2=CC([N+]([O-])=O)=CC(C#N)=C2)OC1(C)C)C |
| Synonyms | 1392812-18-8,
3-Nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile,
ZINC206442497,
ACN-048891,
3-nitro-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzonitrile,
3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile,
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| Complexity | 435 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 274.112g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 274.083g/mol |
| Monoisotopic Mass | 274.112g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 88.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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