2,5-Dimethyl-1,4-benzenedicarboxylic acid
Product Information
Molecular Formula
C10H10O4
Molecular Weight
194.18
Description
2,5-Dimethyl-1,4-benzenedicarboxylic acid is a chemical agent used in biomedical research as a fingerprinting substance. It's mostly utilized in the detection and quantification of drug metabolites in biological samples, thus contributing to drug efficacy and safety studies.
Synonyms
2,5-Dimethyl-1,4-benzenedicarboxylic acid; 2,5-Dimethylterephthalic acid
IUPAC Name
2,5-dimethylterephthalic acid
SMILES
CC1=CC(=C(C=C1C(=O)O)C)C(=O)O
InChI
InChI=1S/C10H10O4/c1-5-3-8(10(13)14)6(2)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChI Key
FKUJGZJNDUGCFU-UHFFFAOYSA-N
Boiling Point
386.8°C at 760 mmHg
Melting Point
283 °C(dec.)
Purity
>97.0%(GC)(T)
Density
1.32g/cm3
Appearance
White to Almost white powder to crystal
Safety Information
Hazards
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:
IF ON SKIN:
Wash with plenty of soap and water.
P332+P313:
If skin irritation occurs:
Get medical advice/attention.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P362+P364:
Take off contaminated clothing. [As modified by IV ATP].
And wash it before reuse. [Added by IV ATP].
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:
IF ON SKIN:
Wash with plenty of soap and water.
P332+P313:
If skin irritation occurs:
Get medical advice/attention.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P362+P364:
Take off contaminated clothing. [As modified by IV ATP].
And wash it before reuse. [Added by IV ATP].
Computed Properties
XLogP3
1.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
194.05790880 g/mol
Monoisotopic Mass
194.05790880 g/mol
Topological Polar Surface Area
74.6Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
223
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| CN-113846336-A | Carbon catalyst, preparation method and application thereof, and preparation method of hydrogen peroxide | 2021-10-29 |
| CN-113336687-A | Method for preparing 3-pyrroline based on improved activated zinc powder | 2021-05-20 |
| CN-113372185-A | Infrared-driven carbon dioxide catalytic conversion method | 2021-04-08 |
| CN-113116192-A | Carbon fiber chopping block and preparation method thereof | 2021-03-31 |
| CN-112871214-A | Method for preparing normal-temperature degradable formaldehyde filtering membrane based on metal organic framework material | 2020-12-06 |
| WO-2022044823-A1 | Layered body and display device | 2020-08-31 |
| WO-2022030602-A1 | Liquid-crystal composition, method for producing liquid-crystal display element, and liquid-crystal display element | 2020-08-06 |
| JP-2022027562-A | Porous zinc complex and its manufacturing method | 2020-07-29 |
| CN-111574727-A | Radiation photoluminescence material, preparation method and application | 2020-06-18 |
| WO-2021253774-A1 | Radiophotoluminescent material and preparation method and use | 2020-06-18 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 21580228 | 2010-02-13 | Poly[tris-(2,5-dimethyl-benzene-1,4--dicarboxyl-ato)bis-(pyridine)trizinc(II)] | Acta crystallographica. Section E, Structure reports online |
