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4-Methylphenyl benzoate - 99%, high purity , CAS No.614-34-6

COA

Grade & Purity:

≥99%

Cas Number: 614-34-6
Molecular Weight: 212.24
MDL number: MFCD00025982
PubChem CID: 11962

In stock

Item Number

M474361

Grouped product items
SKU	Size	Availability	Price	Qty
M474361-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$117.90

Basic Description

Synonyms	4-Methylphenyl benzoate \| NCIStruc1_001423 \| 4-FLUORO-6-(1H)INDAZOLECARBOXYLICACID \| BRN 1873141 \| TRF6AI5R4X \| Benzoic acid, 4-tolyl ester \| FT-0632564 \| 4-Methylphenyl benzoate, 99% \| BENZOIC ACID 4-METHYLPHENYL ESTER \| DTXSID6060632 \| NSC 137593 \| UNII
Specifications & Purity	≥99%
Product Description	Description 4-Methylphenyl benzoate is an ester. Structure of 4-methylphenyl benzoate resembles phenyl benzoate and 4-methoxy\xadphenyl benzoate, in terms of similar geometric parameters. The dihedral angle between the phenyl and benzene rings in 4-methylphenyl benzoate is 60.17 (7)°. Fries rearrangement of 4-methoxy\xadphenyl benzoate catalyzed by sulfated zirconia is reported.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Depsides and depsidones

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Depsides and depsidones
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Depsides and depsidones
Alternative Parents	Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives Toluenes Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Toluene - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	(4-methylphenyl) benzoate
INCHI	InChI=1S/C14H12O2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3
InChIKey	LLRZUDIHEZXFGV-UHFFFAOYSA-N
Smiles	CC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2
Isomeric SMILES	CC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2
WGK Germany	2
RTECS	DH7050000
Molecular Weight	212.24
Reaxy-Rn	1873141
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1873141&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	212.240 g/mol
XLogP3	4.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	212.084 Da
Monoisotopic Mass	212.084 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	223.000
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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