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4123-70-0

1,4-Benzenedicarboxylic acid-d2, also known as terephthalic acid-d2, is a deuterated form of terephthalic acid, a chemical compound with the molecular formula C8D6O4. It is a white crystalline solid that is widely used in the production of polymers, particularly polyesters and polyethylene terephthalate (PET). The deuteration of the compound, which involves replacing hydrogen atoms with deuterium atoms, can enhance its stability and solubility in certain applications. This modified version of terephthalic acid is utilized in various research and industrial processes, such as in the synthesis of isotopically labeled polymers for studying polymer degradation or in the production of heavy water.

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  • 4123-70-0 Structure

  • Basic information

    1. Product Name: 1,4-benzenedicarboxylic acid-d2
    2. Synonyms:
    3. CAS NO:4123-70-0
    4. Molecular Formula:
    5. Molecular Weight: 168.117
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 4123-70-0.mol

  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: N/A
    3. Flash Point: N/A
    4. Appearance: N/A
    5. Density: N/A
    6. Refractive Index: N/A
    7. Storage Temp.: N/A
    8. Solubility: N/A
    9. CAS DataBase Reference: 1,4-benzenedicarboxylic acid-d2(CAS DataBase Reference)
    10. NIST Chemistry Reference: 1,4-benzenedicarboxylic acid-d2(4123-70-0)
    11. EPA Substance Registry System: 1,4-benzenedicarboxylic acid-d2(4123-70-0)

  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 4123-70-0(Hazardous Substances Data)

4123-70-0 Usage

Check Digit Verification of cas no

The CAS Registry Mumber 4123-70-0 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 4,1,2 and 3 respectively; the second part has 2 digits, 7 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 4123-70:
(6*4)+(5*1)+(4*2)+(3*3)+(2*7)+(1*0)=60
60 % 10 = 0
So 4123-70-0 is a valid CAS Registry Number.

4123-70-0Upstream product

4123-70-0Downstream Products

4123-70-0Relevant articles and documents

Investigation of hydrogen bonds properties in the terephthalic acid crystal, using molecular dynamics method

Wierzbicka, Ewa,Boczar, Marek,Wójcik, Marek J.

, p. 488 - 493 (2014)

The aim of this study was to perform calculations using the method of Car-Parrinello molecular dynamics, leading to the optimized geometry of the molecules of 1,4-benzenedicarboxylic acid (terephthalic acid) in crystals, for the hydrogen form and three variants of substitution of deuterium atoms inside a carboxyl group. Based on the results, trajectories and dipole moments were calculated, what makes possible to simulate vibrations in different systems, and to make calculation of theoretical infrared spectra and atomic power spectra. Theoretical results were compared with the experimental spectra, which verifies the correctness of the method and also was compared with the results obtained by quantum-mechanical calculations using DFT for the isolated dimer. Comparison of the spectra of different forms, allowed for in-depth analysis of the effect of isotopic substitution on the frequency of vibrations and shapes of bands, and confirm the presence of possible coupling effects and intra- and intermolecular interactions. Comparison with the DFT results for the dimer show influence of the crystal structure on the spectra.

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