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2,5-Dimethyl-1,4-benzenedicarboxylic acid

2,5-Dimethyl-1,4-benzenedicarboxylic acid

Name: 2,5-Dimethyl-1,4-benzenedicarboxylic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

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Molecular Formula:

C10H10O4

Molecular Weight:

194.18

CAS Number:

6051-66-7

Catalog Number:

6051-66-7

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

Canonical 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.

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].

Computed Properties

XLogP3

1.7

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

194.05790880 g/mol

Monoisotopic Mass

194.05790880 g/mol

Topological Polar Surface Area

74.6Å²

Heavy Atom Count

Formal Charge

Complexity

223

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

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
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CN-112871214-A	Method for preparing normal-temperature degradable formaldehyde filtering membrane based on metal organic framework material	2020-12-06
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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