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Benzenesulfonic acid,4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-[2-[1-(3-chloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-5-methyl-, potassium salt (1:2) structure
Benzenesulfonic acid,4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-[2-[1-(3-chloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-5-methyl-, potassium salt (1:2) structure

Benzenesulfonic acid,4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-[2-[1-(3-chloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-5-methyl-, potassium salt (1:2)

Iupac Name:sodium;dodecyl sulfate
CAS No.:151-21-3
Molecular Weight:288.378
1. Names and Identifiers
1.1 Name
Benzenesulfonic acid,4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-[2-[1-(3-chloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-5-methyl-, potassium salt (1:2)
1.2 Synonyms

4-[(5-Chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-[[[1-(3-chloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol]-4-yl]azo]-5-methylbenzenesulfonic acid dipotassium salt 79135-94-7 Benzenesulfonic acid,4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-[[1-(3-chloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-5-methyl-, dipotassium salt(9CI) CTK5E6488 Dipotassium 6-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-4-((1-(3-chloro-4-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)toluene-3-sulphonate Dipotassium 6-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-4-[[1-(3-chloro-4-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]toluene-3-sulphonate DIPOTASSIUM 6-[(5-CHLORO-2,6-DIFLUORO-PYRIMIDIN-4-YL)AMINO]-4-[[1-(3-CHLORO-4-SULFONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]TOLUENE-3-SULFONATE EINECS 279-095-8

1.3 CAS No.
151-21-3
1.4 CID
3423265
1.5 EINECS(EC#)
229-368-2
1.6 Molecular Formula
C28H18N2O2 (isomer)
1.7 Inchi
InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1
1.8 InChkey
DBMJMQXJHONAFJ-UHFFFAOYSA-M
1.9 Canonical Smiles
CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
1.10 Isomers Smiles
CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
2. 3D Conformer
3. Properties
3.1 Density
1.542
3.2 Melting Point
206℃
3.3 Boiling Point
772.2°Cat760mmHg
3.4 Flash Point
274.7°C
4. Safety and Handling
4.1 Risk Statements
R11;R22;R36/38
4.2 Safety Statements
S26;S36/37/39
4.3 HazardClass
4.1
4.4 PackingGroup
Z01
4.5 Transport
UN 2926
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Serious eye damage, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H318 Causes serious eye damage

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:288.378g/mol
  • Molecular Formula:C28H18N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:288.137
  • Monoisotopic Mass:288.137
  • Complexity:249
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:74.8A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceBwOCBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAA AAAAADAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
8. Question & Answer
  • Sodium dodecyl sulfate is most researched and best understood widely used anionic surfactant. It is obtained in a state of powder as well as in pellet and used in Polymer Biotechnology and Biochemistry. This review article is related to present and future uses of sodium dodecylsulphate in different...
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