3-Hexyl-2-[3-(3-hexyl-1,3-benzoxazol-2(3H)-ylidene)-1-propen-1-yl]-1,3-benzoxazol-3-ium iodide

Basic Information

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CAS Number

53213-82-4

Molecular Formula

C29H37IN2O2

Molecular Weight

572.5 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

219-221 °C

Boiling Point

°Cat760mmHg

Density

1.2837 (estimate)

Solubility

Soluble in ethanol, methanol, dimethyl sulfoxide

SMILES

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CCCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCCC.[I-]

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

InChIKey

XVLXYDXJEKLXHN-UHFFFAOYSA-M

LogP

4.20760

Complexity

581

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Sensitiveness

Light Sensitive

Synonyms & References

English

NK-2280
NL6XJC6U28
HY-D0084
PD061047
AKOS040744017
3,3'-DIHEXYLOXACARBOCYANINEIODIDE
DiOC6(3) iodide
DiOC6
D-273
53213-82-4
J-100127
3,3'-Dihexyloxacarbocyanine iodide
Benzoxazolium, 3-hexyl-2-(3-(3-hexyl-2(3H)-benzoxazolylidene)-1-propenyl)-, iodide
3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;iodide
CS-8079
AKOS000814264
DiOC6(3) [3,3'-Dihexyloxacarbocyanine iodide]
3-HEXYL-2-(3-(3-HEXYLBENZO(D)OXAZOL-2(3H)-YLIDENE)PROP-1-EN-1-YL)-3H-BENZO(D)OXAZOL-1-IUM IODIDE
DiOC6,3 iodide
3,3'-Di-n-hexyloxacarbocyanine iodide, 98%
Dioc6(3)
Q5270002
MFCD00011954
Benzoxazolium,3-hexyl-2-[3-(3-hexyl-2(3H)-benzoxazolylidene)-1-propen-1-yl]-, iodide (1:1)
3,3'-Di-n-hexyloxacarbocyanine iodide
DiOC6(3) [3,3''-Dihexyloxacarbocyanine iodide]
3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole,iodide
DiOC6(3)
3,3'-DIHEXYLOXACARBOCYANINE IODIDE
3-hexyl-2-[3-(3-hexyl-2(3H)benzoxazolylidene)-1-propenyl]benzoxazolium iodide
3-Hexyl-2-[3-[3-hexyl-2(3H)-benzoxazolylidene]-1-propenyl]benzoxazolium iodide

MDL Number

MFCD00011954

FAQ

What are the physical and chemical properties of 3-Hexyl-2-[3-(3-hexyl-1,3-benzoxazol-2(3H)-ylidene)-1-propen-1-yl]-1,3-benzoxazol-3-ium iodide (CAS: 53213-82-4)?

The compound has a crystalline form with a molecular weight of approximately 561.6 g/mol. It is slightly soluble in common organic solvents such as ethanol and acetone. Chemically, it is known for its reactivity towards nucleophiles and its stability under mild conditions. It exhibits excellent solubility in polar aprotic solvents and is less reactive compared to similar compounds.

How is 3-Hexyl-2-[3-(3-hexyl-1,3-benzoxazol-2(3H)-ylidene)-1-propen-1-yl]-1,3-benzoxazol-3-ium iodide (CAS: 53213-82-4) typically synthesized?

This compound can be synthesized via a multistep process involving the reaction of 1,3-benzoxazol-2(3H)-thione with hexyl iodide, followed by the coupling of the resulting intermediate with 3-hexyl-1-propenylidenecyclopentadienone. The synthesis involves the use of standard organic chemistry techniques, with careful control of reaction conditions to achieve high yield and selectivity.

What industries use 3-Hexyl-2-[3-(3-hexyl-1,3-benzoxazol-2(3H)-ylidene)-1-propen-1-yl]-1,3-benzoxazol-3-ium iodide (CAS: 53213-82-4)?

This compound is primarily used in the pharmaceutical industry for its potential as a therapeutic agent. It also finds applications in the development of sensors and semiconductors due to its unique electronic properties. Additionally, it may be explored in polymer research for its ability to enhance material properties.

What precautions should be taken when handling 3-Hexyl-2-[3-(3-hexyl-1,3-benzoxazol-2(3H)-ylidene)-1-propen-1-yl]-1,3-benzoxazol-3-ium iodide (CAS: 53213-82-4)?

When handling this compound, it is crucial to wear appropriate personal protective equipment (PPE), including gloves, safety goggles, and a lab coat. Work should be conducted in a well-ventilated area or fume hood. Spills should be cleaned up using appropriate absorbent materials, and the area should be thoroughly washed. Always consult the Material Safety Data Sheet (MSDS) for detailed safety information and emergency procedures.