Basic information
- CAS
61901-80-2- Standard SMILES
O=S(=O)([O-])c1cc2cc(Nc3nc(F)nc(F)c3Cl)ccc2c(O)c1N=Nc1ccc2c(S(=O)(=O)[O-])cccc2c1S(=O)(=O)[O-].[Na+].[Na+].[Na+]- InChIKey
XAQCRMBBLVHCHU-UHFFFAOYSA-K- Molecular formula
- C24H11ClF2N5Na3O10S3
- Average molar mass
- 768 g/mol
- Monoisotopic mass
- 766.9017719
Names & identifiers
- Preferred name
- 1,5-Naphthalenedisulfonic acid, 2-[2-[6-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-, sodium salt (1:3)
- IUPAC
- trisodium;2-[[6-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonate
- English name
- Reactive orange 64
- Molecular formula
- C24H11ClF2N5Na3O10S3
- Molecular weight
- 767.9857564
Names & synonyms
72828-73-0DTXSID708902931,5-Naphthalenedisulfonic acid, 2-(2-(6-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl)-, sodium salt (1:3)1,5-Naphthalenedisulfonic acid, 2-[2-[6-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-, sodium salt (1:3)RefChem:73521DTXCID60107922861901-80-2612-667-083763-57-91,5-Naphthalenedisulfonic acid, 2-((6-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)azo)-, trisodium salt1,5-Naphthalenedisulfonic acid, 2-[[6-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]-, trisodium salt2-6-(5-Chloro-2,6-difluoro-4-pyrimidinyl)amino-1-hydroxy-3-sulpho-2-naphthylazonaphthalene-1,5-disulphonic acid (sodium salt)
Show more names
Reactive orange 64C.I.Reactive Orange 64:C.I.179095
Levafix orange E 3GAC.I. Reactive Orange 64EINECS 280-744-22-((6-((5-Chloro-2,6-difluoro-4-pyrimidinyl)amino)-1-hydroxy-3-sulpho-2-naphthyl)azo)naphthalene-1,5-disulphonic acid, sodium saltSCHEMBL30338211SCHEMBL30399908TYEWMTMUECRRAY-NPGWZDISSA-K7-((5-Chloro-2,4-difluoro-6-pyrimidyl)amino)-4-hydroxy-3-((1,5-disulfo-2-naphthyl)azo)-2-naphthalenesulfonic acid, trisodium salt
Properties
Computed structural properties
- Topological polar surface area
- 280 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 4
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,390
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 15 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Hazard information
Regulatory Information
Chemical: 1,5-Naphthalenedisulfonic acid, 2-[[6-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]-, sodium salt
REACH registered substance: 2-[[6-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-1-hydroxy-3-sulpho-2-naphthyl]azo]naphthalene-1,5-disulphonic acid, sodium salt (EC: 280-744-2)
1,5-Naphthalenedisulfonic acid, 2-6-(5-chloro-2,6-difluoro-4-pyrimidinyl)amino-1-hydroxy-3-sulfo-2-naphthalenylazo-, sodium salt: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - 1,5-Naphthalenedisulfonic acid, 2-[[6-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]-, sodium salt: Human health tier I assessment
Hazard Classes and Categories
Skin Sens. 1 (100%)
Resp. Sens. 1 (100%)
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,5-Naphthalenedisulfonic acid, 2-[2-[6-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-, sodium salt (1:3): ACTIVE
Preparation methods
Preparation2-Aminonaphthalene-1,5-disulfonic acid diazo, and 7-Amino-4-hydroxynaphthalene-2-sulfonic acid coupling, and 5-Chloro-2,4,6-trifluoropyrimidinecondensation.
Upstream & downstream products
Upstream raw materials
Suppliers1 total
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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