Benzenesulfonic acid, 2,5-dimethyl-

Basic Information

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CAS Number

609-54-1

Molecular Formula

C8H10O3S

Molecular Weight

186.23 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

84.0 to 88.0 deg-C

Boiling Point

531.5°C at 760 mmHg

Density

1.3286 (rough estimate)

Flash Point

275.2°C

Refractive Index

1.5081 (estimate)

SMILES

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CC1=CC(=C(C=C1)C)S(=O)(=O)O

InChI

InChI=1S/C8H10O3S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)

InChIKey

IRLYGRLEBKCYPY-UHFFFAOYSA-N

LogP

1.5501399999999999

Topological Polar Surface Area

54.370000000000005 Å²

Hydrogen Bond Donor/Acceptor

1 / 3

Complexity

240

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Sensitiveness

Hygroscopic

Synonyms & References

English

2,5-dimethylbenzene-1-sulfonate
609-54-1
p-Xylene-2-sulphonic acid
NCGC00248254-01
2,5-Dimethyl-benzenesulfonic acid
NCGC00254916-01
2,5-Xylenesulfonic acid (7CI,8CI); 2,5-Dimethylbenzenesulfonic acid; 2,5-Dimethylbenzene-1-sulfonic acid; p-Xylenesulfonic acid; Benzenesulfonic acid, 2,5-dimethyl-
p-Xylene-2-sulfonic acid hydrate
2,5-Xylenesulfonic acid
CAS-609-54-1
Q27282599
Benzenesulfonic acid, 2,5-dimethyl-
sulfo-p-xylylene
D0681
CHEMBL3182118
NS00034507
4-xylene-2-sulfonate
Tox21_301014
AS-12218
J154.158G
DTXCID3021641
SY104686
DTXSID5041641
p-Xylene-2-sulfonic acid
xylate (p-xylene-2-sulfonic acid)
L1SEA5QNP9
2,5-DIMETHYLBENZENESULFONIC ACID
AKOS003239445
SCHEMBL246828
EINECS 210-193-5
D75645

MDL Number

MFCD00064858

Customs Code

2904100000

FAQ

What are the physical and chemical properties of benzenesulfonic acid, 2,5-dimethyl- (CAS: 609-54-1)?

Benzenesulfonic acid, 2,5-dimethyl- (CAS: 609-54-1) is a crystalline solid with a molecular weight of approximately 186.22 g/mol. It has a pKa of about 2.8 and is moderately soluble in water (17.6 g/100 mL at 20°C). The compound is reactive towards nucleophiles and can undergo sulfonation reactions. It is also known for its ability to form salts with bases, which can affect its solubility and reactivity.

How is benzenesulfonic acid, 2,5-dimethyl- (CAS: 609-54-1) typically synthesized?

Benzenesulfonic acid, 2,5-dimethyl- (CAS: 609-54-1) can be synthesized from 2,5-dimethylbenzyl alcohol by sulfonation. Commonly, this involves treating the alcohol with sulfur trioxide in the presence of a catalyst like concentrated sulfuric acid. The process typically yields a mixture of ortho, meta, and para isomers, with the 2,5-dimethyl isomer being the predominant product.

What industries use benzenesulfonic acid, 2,5-dimethyl- (CAS: 609-54-1)?

Benzenesulfonic acid, 2,5-dimethyl- (CAS: 609-54-1) is primarily used in the pharmaceutical industry for the synthesis of drugs, particularly those requiring sulfonic acid functional groups. It also has applications in the polymer industry for the production of plasticizers and surfactants. Additionally, it is used in the sensor and semiconductor industries for the modification of electronic and catalytic properties.

What precautions should be taken when handling benzenesulfonic acid, 2,5-dimethyl- (CAS: 609-54-1)?

When handling benzenesulfonic acid, 2,5-dimethyl- (CAS: 609-54-1), it is important to wear appropriate personal protective equipment (PPE), including gloves and safety goggles. This compound should be handled in a well-ventilated area or fume hood. Spills should be cleaned up carefully using appropriate absorbents, and the area should be flushed with water. Always refer to the Material Safety Data Sheet (MSDS) for detailed safety information and emergency procedures.