2,5-Dichloroterephthalic acid

• CAS: 13799-90-1
• Catalog Number: ACM13799901-1
• Category: Main Products
• Molecular Weight: 235.02
• Molecular Formula: C8H4O4Cl2
• Synonyms: Dichloroterephthalicacid; 2,5-Dichlorobenzene-1,4-dicarboxylic acid
• IUPAC Name: 2,5-dichloroterephthalic acid
• InChI: InChI=1S/C8H4Cl2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,(H,11,12)(H,13,14)
• InChI Key: LMOSYFZLPBHEOW-UHFFFAOYSA-N
• Boiling Point: 306 °C
• Melting Point: 306 °C
• Appearance: Off-white powder
• Storage: Store under inert gas
• Complexity: 230
• CompoundIs Canonicalized: Yes
• Condition To Avoid: Hygroscopic
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• EC Number: 237-454-6
• Exact Mass: 233.9486640g/mol
• Formal Charge: 0
• Hazard Statements: H315 : Causes skin irritation.H319 : Causes serious eye irritation.
• Heavy Atom Count: 14
• Hydrogen Bond Acceptor Count: 4
• Hydrogen Bond Donor Count: 2
• Isotope Atom Count: 0
• Length: 0.5-2um
• MDL Number: MFCD00058982
• Monoisotopic Mass: 233.9486640g/mol
• NSC Number: 59392
• Physical State: Off-white solid
• Precautionary Statements: P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.
• Rotatable Bond Count: 2
• Signal Word: Warning
• Topological Polar Surface Area: 74.6Ų
• Undefined Atom Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• XLogP3: 2.2

Case Study

Synthesis of Co(II) Coordination Polymers Containing 2,5-Dichloroterephthalic Acid

Kang W C, et al. Transition Metal Chemistry, 2018, 43(7), 563-570.

Two Co(II) coordination polymers (CPs) were synthesized using 2,5-dichloroterephthalic acid (H2DCTP) as a bridging ligand. Complex CP1 featured a 2D (4,4) corrugated sheet structure that was further extended into a 2D double layer through weak hydrogen bonding interactions involving C-H···O. In contrast, CP2 showed a 2D layer characterized by a hcb network, which formed a 3D supramolecular framework via C-H···O hydrogen bonding. They both showed good photocatalytic activity under UV irradiation and could degrade methylene blue.
· Synthesis of [Co(L1)(DCTP)]n (1)
A mixture containing Co(OAc)2·4H2O (49.8 mg, 0.2 mmol), L1 (1,4-bis(5,6-dimethylbenzimidazol-1-yl)butane, 34.6 mg, 0.1 mmol), H2DCTP (23.5 mg, 0.1 mmol), NaOH (8 mg, 0.2 mmol), and H2O (10 mL) was placed in a 25-mL Teflon-lined autoclave. This mixture was heated at 140 °C for 3 days under autogenous pressure. Upon natural cooling to room temperature at a rate of 5 °C/h, purple block-shaped crystals formed, achieving a yield of 47.3%.
· Synthesis of [Co(L2)(DCTP)]n (2)
The procedure was nearly identical to that of CP1, with L1 replaced by L2 (1,5-bis(5,6-dimethylbenzimidazol-1-yl)pentane, 36.0 mg). This yielded purple block crystals with a 43.5% yield.

2,5-Dichloroterephthalic Acid for the Synthesis of Zn(II) Coordination Polymers via Solvent-Controlled Assembly

Hua J A, et al. Journal of Coordination Chemistry, 2020, 73(2), 282-296.

Two zinc(II) coordination polymers, [Zn2(tib)2(BDC-Cl2)(HBDC-Cl2)2]·2H2O (1) and [Zn(tib)(BDC-Cl2)]·H2O (2), were synthesized through the reaction of 1,3,5-tris(1-imidazolyl)benzene (tib) and 2,5-dichloroterephthalic acid (H2BDC-Cl2) with Zn2+ in a solvothermal environment. The study showed that both coordination polymers have the ability to recognize chloroform by emitting specific fluorescence spectra. Both can detect carcinogens in dyes through the fluorescence signals that change when the compounds are in chloroform.
Preparation of zinc(II) coordination polymers
· For the preparation of [Zn2(tib)2(BDC-Cl2)(HBDC-Cl2)2]·2H2O (1), a mixture containing tib (8.2 mg, 0.03 mmol), H2BDC-Cl2 (6.2 mg, 0.03 mmol), Zn(NO3)2·6H2O (14.9 mg, 0.05 mmol), DMF (2 mL), CH3OH (2 mL), and H2O (4 mL) was placed in a Teflon-lined stainless steel vessel and heated at 85°C for three days. Upon cooling to room temperature, colorless block crystals of compound 1 were obtained with a yield of 56%.
· The compound [Zn(tib)(BDC-Cl2)]·H2O (2) was synthesized using a similar procedure as that for compound 1, with the difference being that DMF (2 mL) and H2O (6 mL) were used as solvents. Following the cooling process to room temperature, colorless block crystals of compound 2 were achieved with a yield of 71%.

Custom Q&A

What is the molecular formula of 2,5-Dichloroterephthalic acid?

The molecular formula of 2,5-Dichloroterephthalic acid is C8H4Cl2O4.

What are the synonyms for 2,5-Dichloroterephthalic acid?

The synonyms for 2,5-Dichloroterephthalic acid are 2,5-dichlorobenzene-1,4-dicarboxylic acid and 1,4-Benzenedicarboxylic acid, 2,5-dichloro-.

What is the molecular weight of 2,5-Dichloroterephthalic acid?

The molecular weight of 2,5-Dichloroterephthalic acid is 235.02 g/mol.

What is the IUPAC name of 2,5-Dichloroterephthalic acid?

The IUPAC name of 2,5-Dichloroterephthalic acid is 2,5-dichloroterephthalic acid.

What is the InChI of 2,5-Dichloroterephthalic acid?

The InChI of 2,5-Dichloroterephthalic acid is InChI=1S/C8H4Cl2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,(H,11,12)(H,13,14).

What is the InChIKey of 2,5-Dichloroterephthalic acid?

The InChIKey of 2,5-Dichloroterephthalic acid is LMOSYFZLPBHEOW-UHFFFAOYSA-N.

What is the canonical SMILES of 2,5-Dichloroterephthalic acid?

The canonical SMILES of 2,5-Dichloroterephthalic acid is C1=C(C(=CC(=C1Cl)C(=O)O)Cl)C(=O)O.

What is the CAS number of 2,5-Dichloroterephthalic acid?

The CAS number of 2,5-Dichloroterephthalic acid is 13799-90-1.

What is the European Community (EC) number of 2,5-Dichloroterephthalic acid?

The European Community (EC) number of 2,5-Dichloroterephthalic acid is 237-454-6.

What is the hydrogen bond donor count and hydrogen bond acceptor count of 2,5-Dichloroterephthalic acid?

The hydrogen bond donor count of 2,5-Dichloroterephthalic acid is 2, and the hydrogen bond acceptor count is 4.