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Benzoxazolium,3-hexyl-2-[3-(3-hexyl-2(3H)-benzoxazolylidene)-1-propen-1-yl]-, iodide (1:1) (53213-82-4)

Identification
Name:Benzoxazolium,3-hexyl-2-[3-(3-hexyl-2(3H)-benzoxazolylidene)-1-propen-1-yl]-, iodide (1:1)
Synonyms:Benzoxazolium,3-hexyl-2-[3-(3-hexyl-2(3H)-benzoxazolylidene)-1-propenyl]-, iodide (9CI);3,3'-Dihexyloxacarbocyanine iodide;DiOC6(3);Dioc6;NK 2280;
CAS:53213-82-4
Molecular Formula: C29H37N2O2.I
Molecular Weight: 572.52
InChI: InChI=1S/C29H37N2O2/c1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3/q+1
Molecular Structure: (C29H37N2O2.I) Benzoxazolium,3-hexyl-2-[3-(3-hexyl-2(3H)-benzoxazolylidene)-1-propenyl]-, iodide (9CI);3,3'-Dihexyl...
Properties
Melting Point: 219-221 °C(lit.)
Flash Point: °C
Boiling Point: °Cat760mmHg
Density:g/cm3
Appearance:red crystalline powder
Specification:

The 3,3'-Dihexyloxacarbocyanine iodide ,its cas register number is 53213-82-4.It also can be called as Benzoxazolium, 3-hexyl-2-(3-(3-hexyl-2(3H)-benzoxazolylidene)-1-propenyl)-, iodide and the IUPAC name about this chemicals is 3-Hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide .This chemical has two other registry numbers: 141608-95-9 and 63596-48-5, also it has a related registry number: 54501-79-0 (Parent) . It is photosensitive.

The 3,3'-Dihexyloxacarbocyanine iodide is a red crystalline powder and it is a dangerous chemical, because it irritating to eyes, respiratory system and skin.  In the using process, you need to wear suitable protective clothing and in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

This chemicals can be described computed from structure:
(1)Canonical SMILES: CCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCCC.[I-]
(2)InChI: InChI=1S/C29H37N2O2.HI/c1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3;1H/q+1;/p-1
(3)InChIKey: XVLXYDXJEKLXHN-UHFFFAOYSA-M

Following are some first aid measures:
(1)Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. 
(2)Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. 
(3)Ingestion: Get medical aid. Wash mouth out with water. 
(4)Inhalation: Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.

Flash Point: °C
Safety Data
 

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