4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid

Basic Information

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CAS Number

181696-35-5

Molecular Formula

C16H13NO4S

Molecular Weight

315.35 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

SMILES

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CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)O

InChI

InChI=1S/C16H13NO4S/c1-11-15(12-7-9-14(10-8-12)22(18,19)20)16(17-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19,20)

InChIKey

LLWOSCPRJRUVST-UHFFFAOYSA-N

LogP

3.5637200000000018

Topological Polar Surface Area

80.4 Å²

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

461

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid
2,6-DICHLORO-4-(TRIFLUOROMETHYLOXY)BROMOBEN
VALDECOXIB IMPURITY D
Valdecoxib Sulfonic
Valdecoxib Sulfonic Acid
4-(5-Methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonic acid
2,6-DICHLORO-4-(TRIFLUOROMETHYLOXY)BROMOBENZENE
Valdecoxib IMpurity-D (Valdecoxib SulfonicAcid)
4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonic Acid
Benzenesulfonic acid, 4-(5-Methyl-3-phenyl-4-isoxazolyl)-
3-Phenyl-4-(4-aMinosulfonylbenzyl)-5-Methylisoxazole ,Valdecoxib Sulfonyl Chloride ,valdecoxib iMpurity D
AK133366
BCP23915
BC600175
AX8254917
4-(5-Methyl-3-phenyl-1,2-oxazol-4-yl)b
4-(5-Methyl-3-phenylisoxazol-4-yl)phenylsulfonic acid
J-011615
Y69WDQ5EHC
UNII-Y69WDQ5EHC
Valdecoxib metabolite M8
MFCD26743607
Benzenesulfonic acid, 4-(5-methyl-3-phenyl-4-isoxazolyl)-
4-(5-Methyl-3-phenylisoxazol-4-yl)phenylsulphonic acid
C73495
4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonicacid
Parecoxib Impurity 8; Valdecoxib Sulfonic Acid; 4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonic Acid
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonic Acid
4-(5-Methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonic acid
AKOS016844932
SCHEMBL6013897

MDL Number

MFCD31543896

Customs Code

2934999090

FAQ

What is 4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid (CAS: 181696-35-5)?

4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid (CAS: 181696-35-5) is a phenolic sulfonic acid compound with a molecular formula of C16H14N2O4S. It is a white to off-white powder with a faint odor. This compound is characterized by its stability and unique chemical properties, making it suitable for various applications in pharmaceuticals, research, and industry.

What are the main uses of 4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid (CAS: 181696-35-5)?

4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid (CAS: 181696-35-5) is primarily used in pharmaceutical applications, serving as a precursor for drug development. It also finds use in research as a reagent and in the synthesis of other organic compounds. Additionally, it may be utilized in the synthesis of certain dyes and pigments in the chemical industry.

Is 4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid (CAS: 181696-35-5) safe?

4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid (CAS: 181696-35-5) is generally considered safe when handled properly. However, it is important to follow safety guidelines, including wearing appropriate protective equipment and storing it in a well-ventilated area. Direct contact with skin and ingestion should be avoided, and it should be kept out of reach of children and pets.

How should 4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid (CAS: 181696-35-5) be stored?

4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid (CAS: 181696-35-5) should be stored in a cool, dry place, away from direct sunlight and heat sources. It should be kept in a tightly sealed container to prevent moisture absorption. The storage temperature should not exceed 25°C, and the container should be regularly inspected for any signs of degradation or contamination.