3-Methoxy-4-(trifluoromethyl)phenylboronic Acid - CAS 1004775-33-0
Catalog: |
BB075903 |
Product Name: |
3-Methoxy-4-(trifluoromethyl)phenylboronic Acid |
CAS: |
1004775-33-0 |
Synonyms: |
3-METHOXY-4-(TRIFLUOROMETHYL)PHENYLBORONIC ACID; (3-Methoxy-4-(trifluoromethyl)phenyl)boronic acid; [3-methoxy-4-(trifluoromethyl)phenyl]boronic acid; Boronic acid, B-[3-methoxy-4-(trifluoromethyl)phenyl]- |
IUPAC Name: | [3-methoxy-4-(trifluoromethyl)phenyl]boronic acid |
Description: | 3-Methoxy-4-(trifluoromethyl)phenylboronic Acid is a reagent used in the preparation fo pyrazolopyrimidines and other heterocyclic compounds which are inhibitors of Btk or PI3Kδ in cancer therapy. |
Molecular Weight: | 219.95 |
Molecular Formula: | C8H8BF3O3 |
Canonical SMILES: | B(C1=CC(=C(C=C1)C(F)(F)F)OC)(O)O |
InChI: | InChI=1S/C8H8BF3O3/c1-15-7-4-5(9(13)14)2-3-6(7)8(10,11)12/h2-4,13-14H,1H3 |
InChI Key: | UHOZSZGYFBEVBA-UHFFFAOYSA-N |
References: | Rai, R. et al. PCT Int. Appl. (2015), WO 2015058084 A1 20150423. |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 210 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 220.0518588 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 220.0518588 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 49.7Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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