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3-(Methoxycarbonyl)-5-trifluoromethylphenylboronic acid, pinacol ester - 98%, high purity , CAS No.1150271-61-6

COA

Grade & Purity:

≥98%

Cas Number: 1150271-61-6
Molecular Weight: 330.1
PubChem CID: 46739343

In stock

Item Number

M179669

Grouped product items
SKU	Size	Availability	Price	Qty
M179669-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$122.90
M179669-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$383.90

Basic Description

Synonyms	Z3235022014 \| 3-(Methoxycarbonyl)-5-trifluoromethylphenylboronic acid,pinacol ester \| W17447 \| DS-18019 \| DTXSID10674953 \| 1150271-61-6 \| Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate \| EN300-7366268 \| BENZOIC ACID, 3-
Specifications & Purity	≥98%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acid esters
Alternative Parents	Trifluoromethylbenzenes Benzoyl derivatives Methyl esters Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Benzoate ester - Trifluoromethylbenzene - Benzoyl - Boronic acid ester - 1,3,2-dioxaborolane - Methyl ester - Boronic acid derivative - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic metalloid moeity - Organofluoride - Organooxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
INCHI	InChI=1S/C15H18BF3O4/c1-13(2)14(3,4)23-16(22-13)11-7-9(12(20)21-5)6-10(8-11)15(17,18)19/h6-8H,1-5H3
InChIKey	UDZGGUNDDHBCGY-UHFFFAOYSA-N
Smiles	B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C(F)(F)F)C(=O)OC
Isomeric SMILES	B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C(F)(F)F)C(=O)OC
Molecular Weight	330.1
Reaxy-Rn	23055255
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23055255&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	330.110 g/mol
XLogP3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	330.125 Da
Monoisotopic Mass	330.125 Da
Topological Polar Surface Area	44.800 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	448.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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