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| CAS No.: | 62796-23-0 |
|---|---|
| Name: | MEROCYANINE 540 |
| Article Data: | 2 |
| Molecular Structure: | |
|
|
|
| Formula: | C26H33 N3 O6 S2 . Na |
| Molecular Weight: | 569.678 |
| Synonyms: | 3(2H)-Benzoxazolepropanesulfonicacid,2-[4-(1,3-dibutyltetrahydro-4,6-dioxo-2-thioxo-5(2H)-pyrimidinylidene)-2-butenylidene]-,sodium salt (9CI); M 540; M 540 (dye); MC 540; Merocyanine 540; NK 2272 |
| Melting Point: |
285 °C (dec.)(lit.) |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | R36/37/38 |
| Safety: | Poison by intravenous route. When heated to decomposition it emits very toxic fumes of Na2O, SOx, and NOx. |
| PSA: | 156.36000 |
| LogP: | 4.22630 |
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- Total:29 Page 1 of 1 1
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Chemistry
Molecule structure of Merocyanine 540 (CAS NO.62796-23-0) :
IUPAC Name: sodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,
3-benzoxazol-3-yl]propane-1-sulfonate
Molecular Weight : 569.66855 g/mol
Molecular Formula: C26H32N3NaO6S2
Melting Point: 285 °C (dec.)(lit.)
Storage Temp.: 2-8 °C
Solubility: DMSO: soluble
H-Bond Acceptor: 7
Rotatable Bond Count: 12
Exact Mass: 569.163022
MonoIsotopic Mass: 569.163022
Topological Polar Surface Area: 110
Heavy Atom Count: 38
Complexity: 1020
Canonical SMILES: CCCCN1C(=O)C(=CC=CC=C2N(C3=CC=CC=C3O2)CCCS(=O)(=O)[O-])C(=O)N(C1=S)CCCC.[Na+]
Isomeric SMILES: CCCCN1C(=O)C(=C/C=C\C=C/2\N(C3=CC=CC=C3O2)CCCS(=O)(=O)[O-])C(=O)N(C1=S)
CCCC.[Na+]
InChI: InChI=1S/C26H33N3O6S2.Na/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23;/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34);/q;+1/p-1/b10-7-,23-15-;
InChIKey: OSQUFVVXNRMSHL-UFZWEZEMSA-M
Product Categories: AlphabeticalOrganic Conductors and Photovoltaics: OFET and OPV Materials; Fluorescent Indicators and Probes; Dyes; Lipophilic and Membrane Probes; Organic Photovoltaic (OPV) Materials
Toxicity Data With Reference
| 1. | ivn-mus LD50:92 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 44 (1978),225. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Poison by intravenous route. When heated to decomposition it emits very toxic fumes of Na2O, SOx, and NOx.
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36: Wear suitable protective clothing
WGK Germany: 3
RTECS: DM4866500
F: 3-8-10
Specification
Merocyanine 540 (CAS NO.62796-23-0) is also called MC 540 ; NK 2272 ; 3(2H)-Benzoxazolepropanesulfonic acid, 2-(4-(1,3-dibutyltetrahydro- 4,6-dioxo-2-thioxo-5(2H)-pyrimidinylidene)-2-buten-1-ylidene)-, sodium salt (1:1) ; 3(2H)-Benzoxazolepropanesulfonic acid, 2-(4-(1,3-dibutyltetrahydro-4,6-dioxo-2-thioxo-5(2H)-pyrimidinylidene)-2-butenylidene)-, sodium salt . Merocyanine 540 (CAS NO.62796-23-0) is purple crystalline solid.