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Terephthalic-2,3,5,6-d₄ acid - 98 atom% D, 98% (CP), high purity , CAS No.60088-54-2

COA

Grade & Purity:

≥98 atom% D,≥98%

Cas Number: 60088-54-2
Molecular Weight: 170.16
MDL number: MFCD00002559
PubChem CID: 108885

In stock

Item Number

T472140

Grouped product items
SKU	Size	Availability	Price	Qty
T472140-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$89.90
T472140-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$249.90

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Metabolite (5307) Stable isotope (189)

Basic Description

Synonyms	1,4-Benzene-d4-dicarboxylic acid \| N-[Methyloxido[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl-2-13C-2,2,2-d3]-λ4-sulfanylidene]cyanamide-13C-amino,cyano-15N2 \| N-[Methyloxido[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide \| Methyl[1-(2-
Specifications & Purity	≥98 atom% D,≥98%
Storage Temp	Protected from light,Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Terephthalic acid-d4 is the deuterium labeled Terephthalic acid. Terephthalic acid is one isomer of the three phthalic, a precursor to the polyester PET, used to make clothing and plastic bottles.

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 P-phthalic acid and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Phthalic acid and derivatives
Direct Parent	P-phthalic acid and derivatives
Alternative Parents	Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Para_phthalic_acid - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid - 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 p-phthalic acid and derivatives. These are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4.
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	2,3,5,6-tetradeuterioterephthalic acid
INCHI	InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/i1D,2D,3D,4D
InChIKey	KKEYFWRCBNTPAC-RHQRLBAQSA-N
Smiles	[2H]c1c([2H])c(c([2H])c([2H])c1C(O)=O)C(O)=O
Isomeric SMILES	[2H]C1=C(C(=C(C(=C1C(=O)O)[2H])[2H])C(=O)O)[2H]
Alternate CAS	100-21-0(Unlabelled)
PubChem CID	108885
Molecular Weight	170.16

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

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Analytical Chart:

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4 results found

Lot Number	Certificate Type	Date	Item
K2412658	Certificate of Analysis	Aug 15, 2024	T472140
K2412685	Certificate of Analysis	Aug 15, 2024	T472140
K2412632	Certificate of Analysis	Aug 15, 2024	T472140
K2412638	Certificate of Analysis	Aug 15, 2024	T472140

Chemical and Physical Properties

Sensitivity	Light sensitive；Moisture sensitive
Melt Point(°C)	>300° C (lit.)
Molecular Weight	170.150 g/mol
XLogP3	2.000
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	170.052 Da
Monoisotopic Mass	170.052 Da
Topological Polar Surface Area	74.600 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	169.000
Isotope Atom Count	4
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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