4-Nitrotoluene-2-sulphonic acid

• CAS: 121-03-9
• Catalog Number: ACM121039
• Category: Other Products
• Molecular Weight: 217.2g/mol
• Molecular Formula: C7H7NO5S
• IUPAC Name: 2-methyl-5-nitrobenzenesulfonic acid
• SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O
• InChI: InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
• InChI Key: ZDTXQHVBLWYPHS-UHFFFAOYSA-N
• Melting Point: 133.5 °C
• Solubility: 3.07 M;VERY SOL IN WATER, ALCOHOL, ETHER, CHLOROFORM
• Application: 4-Nitrotoluene-2-sulphonic acid serves as a crucial intermediate in the production of fluorescent whitening agents, which are manufactured in large quantities annually. Its primary role is as a starting material for synthesizing 4,4'-dinitrostilbene-2,2'-disulfonic acid, a compound integral to creating a variety of fluorescent whitening agents, including those based on cyanuric chloride such as the 4,4'-bis([1,3,5-triazin-2-yl]amino)-stilbene-2,2'-disulfonic acid type. Additionally, significant amounts of 4-nitrotoluene-2-sulphonic acid are employed in producing fluorescent whitening agents with different basic structures, as well as a range of dyes.
• Color/Form: PRISMS OR PLATES FROM WATER
• Complexity: 314
• Covalently-Bonded Unit Count: 1
• EC Number: 204-445-3
• Exact Mass: 217.004493g/mol
• Formal Charge: 0
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Heavy Atom Count: 14
• Monoisotopic Mass: 217.004493g/mol
• NSC Number: 9580
• Rotatable Bond Count: 1
• UNII: JBO1Z0PMOH
• XLogP3: 0.9

Synthetic Use

Upstream Synthesis Route 1

• 99-87-6

• 121-03-9
• 859185-51-6

Reference: [1]Lombard; Haberer
[Bulletin de la Societe Chimique de France, 1956, p. 1716,1718]

Upstream Synthesis Route 2

• 99-99-0

• 121-03-9

Reference: [1]Hintikka
[Annales Academiae Scientiarum Fennicae, Series A, vol. 10, p. 1917,Nr.14, 2.][Chemisches Zentralblatt, 1921, vol. 92, # I, p. 357]

Downstream Synthesis Route 1

• 121-03-9

• 5344-48-9

Reference: [1] Patent: US6127572, 2000, A,

Downstream Synthesis Route 2

• 121-03-9

• 121-86-8

Reference: [1]Safaei-Ghomi, Javad; Tajbakhsh, Mahmood; Bamoniri, Abdolhamid; Parach, Ali
[Molecules, 2003, vol. 8, # 3, p. 318 - 321]

* For details of the synthesis route, please refer to the original source to ensure accuracy.