{3-[2-chloro-5-(trifluoromethyl)phenoxymethyl]phenyl}boronic acid
Product Information
Molecular Formula
C14H11BClF3O3
Molecular Weight
330.495
Description
{3-[2-chloro-5-(trifluoromethyl)phenoxymethyl]phenyl}boronic acid is an innovative synthetic intermediate, mainly used in the research and development of various therapeutic drugs in the biomedical field.
Synonyms
3-((2'-Chloro-5'-(trifluoromethyl)phenoxy)methyl)phenylboronic acid; [3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]phenyl]boronic acid; (3-{[2-Chloro-5-(trifluoromethyl)phenoxy]methyl}phenyl)boronic acid; 3-((2'-Chloro-5'-(trifluoromethyl)pheno&; (3-((2-Chloro-5-(trifluoromethyl)phenoxy)methyl)phenyl)boronicacid; 3-((2'-Chloro-5'-(trifluoromethyl)phenoxy)methyl)phenylboronic acid, >=95%
IUPAC Name
[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]phenyl]boronic acid
SMILES
B(C1=CC(=CC=C1)COC2=C(C=CC(=C2)C(F)(F)F)Cl)(O)O
InChI
InChI=1S/C14H11BClF3O3/c16-12-5-4-10(14(17,18)19)7-13(12)22-8-9-2-1-3-11(6-9)15(20)21/h1-7,20-21H,8H2
InChI Key
IRBNKOHBJCGIFU-UHFFFAOYSA-N
Melting Point
212-216 °C
Purity
≥95%
Safety Information
Hazards
H413
Computed Properties
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
4
Exact Mass
330.0441866 g/mol
Monoisotopic Mass
330.0441866 g/mol
Topological Polar Surface Area
49.7Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
357
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| US-2012149693-A1 | Therapeutic compounds | 2009-05-05 |
| US-2015315127-A1 | Therapeutic compounds | 2009-05-05 |
| US-9024071-B2 | Therapeutic compounds | 2009-05-05 |
