3-Cyano-2-methylphenylboronic acid - CAS 313546-19-9
Catalog: |
BB069022 |
Product Name: |
3-Cyano-2-methylphenylboronic acid |
CAS: |
313546-19-9 |
Synonyms: |
3-Cyano-2-methylphenylboronic acid; (3-Cyano-2-methylphenyl)boronic acid; Boronic acid, (3-cyano-2-methylphenyl)-; 3-Cyano-2-methylphenylboronicacid; 3-cyano-2-methyl-benzeneboronic acid |
IUPAC Name: | (3-cyano-2-methylphenyl)boronic acid |
Description: | 3-Cyano-2-methylphenylboronic acid |
Molecular Weight: | 160.97 |
Molecular Formula: | C8H8BNO2 |
Canonical SMILES: | B(C1=C(C(=CC=C1)C#N)C)(O)O |
InChI: | InChI=1S/C8H8BNO2/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-4,11-12H,1H3 |
InChI Key: | FBHYTUYMTRDCOI-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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 199 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 161.0648087 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 161.0648087 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 64.2Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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