3-Cyanobenzeneboronic acid - CAS 150255-96-2
Catalog: |
BB010509 |
Product Name: |
3-Cyanobenzeneboronic acid |
CAS: |
150255-96-2 |
Synonyms: |
B-(3-Cyanophenyl)boronic Acid; (m-Cyanophenyl)boronic Acid; 3-Cyanobenzeneboronic Acid; 3-Cyanophenylboronic Acid; 3-Boronobenzonitrile; Boronic acid, B-(3-cyanophenyl)-; 3-(dihydroxyboranyl)benzonitrile; ACMC-1C8U1; 3-Cyano Phenyl Boronic Acid |
IUPAC Name: | (3-cyanophenyl)boronic acid |
Description: | 3-Cyanophenylboronic acid is a novel fatty acid amide hydrolase inhibitor. |
Molecular Weight: | 146.94 |
Molecular Formula: | C7H6BNO2 |
Canonical SMILES: | B(C1=CC(=CC=C1)C#N)(O)O |
InChI: | InChI=1S/C7H6BNO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H |
InChI Key: | XDBHWPLGGBLUHH-UHFFFAOYSA-N |
Boiling Point: | 347.4±44.0 °C (Predicted) |
Melting Point: | 298 °C |
Flash Point: | Not applicable |
Purity: | > 98 % (HPLC) |
Density: | 1.250±0.10 g/cm3 (Predicted) |
Appearance: | Pale orange powder |
Storage: | 2-8 °C |
MDL: | MFCD01318967 |
LogP: | -0.76192 |
GHS Hazard Statement: | H302 (22%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113307764-A | Compound, electron transport material, organic electroluminescent device and display device | 20210508 |
CN-113045553-A | Aza-aromatic compound used as electron transport material and application thereof | 20210330 |
CN-112687878-A | Electrochemical device and electronic device | 20201225 |
CN-112661709-A | Nitrogen-containing organic compound, and electronic element and electronic device using same | 20201218 |
CN-112125892-A | Compound, electron transport material and organic electroluminescent device | 20200901 |
PMID | Publication Date | Title | Journal |
22111927 | 20111222 | Structure-guided evolution of potent and selective CHK1 inhibitors through scaffold morphing | Journal of medicinal chemistry |
18983140 | 20081127 | Discovery of boronic acids as novel and potent inhibitors of fatty acid amide hydrolase | Journal of medicinal chemistry |
Complexity: | 175 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 147.0491586 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 147.0491586 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 64.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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