2-Cyano-3-(trifluoromethyl)phenylboronic acid - CAS 1198181-40-6
Catalog: |
BB069014 |
Product Name: |
2-Cyano-3-(trifluoromethyl)phenylboronic acid |
CAS: |
1198181-40-6 |
Synonyms: |
2-Cyano-3-(trifluoromethyl)phenylboronic acid; [2-cyano-3-(trifluoromethyl)phenyl]boronic acid; 2-Cyano-3-(trifluoromethyl)phenylboronicacid |
IUPAC Name: | [2-cyano-3-(trifluoromethyl)phenyl]boronic acid |
Description: | 2-Cyano-3-(trifluoromethyl)phenylboronic acid |
Molecular Weight: | 214.94 |
Molecular Formula: | C8H5BF3NO2 |
Canonical SMILES: | B(C1=C(C(=CC=C1)C(F)(F)F)C#N)(O)O |
InChI: | InChI=1S/C8H5BF3NO2/c10-8(11,12)6-2-1-3-7(9(14)15)5(6)4-13/h1-3,14-15H |
InChI Key: | ISSIRNXSZUZLJV-UHFFFAOYSA-N |
Complexity: | 273 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 215.0365431 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 215.0365431 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 64.2Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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