MEROCYANINE 540

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

Reported in EPA TSCA Inventory.

Poison by intravenous route. When heated to decomposition it emits very toxic fumes of Na₂O, SO_x, and NO_x.
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

 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.