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Dimethyl 5-ethynylisophthalate - 97%, high purity , CAS No.313648-56-5

COA

Grade & Purity:

≥97%

Cas Number: 313648-56-5
Molecular Weight: 218.21
PubChem CID: 15468780
PubChem SID: 504767859

In stock

Item Number

B300744

Grouped product items
SKU	Size	Availability	Price
B300744-100mg	100mg	3	$26.90
B300744-250mg	250mg	3	$42.90
B300744-500mg	500mg	2	$77.90
B300744-1g	1g	2	$114.90
B300744-5g	5g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$399.90

Basic Description

Synonyms	Dimethyl 5-ethynylbenzene-1,3-dioate；Dimethyl 5-acetylenylphenyl-1,3-dicarboxylate
Specifications & Purity	≥97%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Phthalic acid and derivatives
        Level6 Phthalate esters
        Level7 m-Phthalate esters

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Phthalic acid and derivatives - Phthalate esters
Direct Parent	m-Phthalate esters
Alternative Parents	M-phthalic acid and derivatives Benzoic acid esters Benzoyl derivatives Dicarboxylic acids and derivatives Methyl esters Acetylides Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Meta-phthalic acid ester - Meta_phthalic_acid - Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Acetylide - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.
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

Pubchem Sid	504767859
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504767859
IUPAC Name	dimethyl 5-ethynylbenzene-1,3-dicarboxylate
INCHI	InChI=1S/C12H10O4/c1-4-8-5-9(11(13)15-2)7-10(6-8)12(14)16-3/h1,5-7H,2-3H3
InChIKey	RSSODPUFUQKWIK-UHFFFAOYSA-N
Smiles	COC(=O)C1=CC(=CC(=C1)C#C)C(=O)OC
Isomeric SMILES	COC(=O)C1=CC(=CC(=C1)C#C)C(=O)OC
Molecular Weight	218.21
Reaxy-Rn	8620969
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8620969&ln=

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

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

Analytical Chart:

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5 results found

Lot Number	Certificate Type	Date	Item
A2214358	Certificate of Analysis	Oct 12, 2024	B300744
A2214355	Certificate of Analysis	Oct 12, 2024	B300744
A2214356	Certificate of Analysis	Oct 12, 2024	B300744
A2214357	Certificate of Analysis	Oct 12, 2024	B300744
A2214359	Certificate of Analysis	Oct 12, 2024	B300744

Chemical and Physical Properties

Melt Point(°C)	125 - 130 °C
Molecular Weight	218.200 g/mol
XLogP3	1.900
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	218.058 Da
Monoisotopic Mass	218.058 Da
Topological Polar Surface Area	52.600 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	301.000
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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