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Dimethyl 5-formylisophthalate - 97%, high purity , CAS No.164073-80-7

COA

Grade & Purity:

≥97%

Cas Number: 164073-80-7
Molecular Weight: 222.19
PubChem CID: 15183982

In stock

Item Number

D587546

Grouped product items
SKU	Size	Availability	Price
D587546-100mg	100mg	3	$91.90
D587546-250mg	250mg	3	$190.90
D587546-1g	1g	2	$631.90

Basic Description

Specifications & Purity	≥97%
Storage Temp	Store at 2-8°C,Argon charged
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 Benzaldehydes Methyl esters Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Meta-phthalic acid ester - Meta_phthalic_acid - Benzoate ester - Benzoyl - Benzaldehyde - Aryl-aldehyde - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - 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

IUPAC Name	dimethyl 5-formylbenzene-1,3-dicarboxylate
INCHI	InChI=1S/C11H10O5/c1-15-10(13)8-3-7(6-12)4-9(5-8)11(14)16-2/h3-6H,1-2H3
InChIKey	CNOSLEHLXKSKSH-UHFFFAOYSA-N
Smiles	COC(=O)C1=CC(=CC(=C1)C=O)C(=O)OC
Isomeric SMILES	COC(=O)C1=CC(=CC(=C1)C=O)C(=O)OC
Molecular Weight	222.19
Reaxy-Rn	7206944
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7206944&ln=

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

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

Analytical Chart:

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3 results found

Lot Number	Certificate Type	Date	Item
H2307881	Certificate of Analysis	Jul 25, 2023	D587546
H2307886	Certificate of Analysis	Jul 25, 2023	D587546
H2307895	Certificate of Analysis	Jul 25, 2023	D587546

Chemical and Physical Properties

Molecular Weight	222.190 g/mol
XLogP3	1.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	222.053 Da
Monoisotopic Mass	222.053 Da
Topological Polar Surface Area	69.700 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	262.000
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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