-
Name
3,3'-DIPENTYLOXACARBOCYANINE IODIDE
- EINECS
- CAS No. 53213-81-3
- Density g/cm3
- Solubility
- Melting Point 214–215℃
- Formula C27H33N2O2•I
- Boiling Point °Cat760mmHg
- Molecular Weight 544.52
- Flash Point °C
- Transport Information
- Appearance
- Safety Mutation data reported. When heated to decomposition it emits toxic vapors of NOx and I−.
- Risk Codes R61; R36/37/38
-
Molecular Structure
-
Hazard Symbols
- Synonyms 3-pentyl-2-((3-pentyl-2(3h)-benzoxazolylidene)-1-propenyl)-benzoxazoliuiod;BENZOXAZOLIUM, 3-PENTYL-2-[3-(3-PENTYL-2(3H)-BENZOXAZOLYLIDENE)-1-PROPENYL]-;DIOC5(3);3,3'-DIPENTYLOXACARBOCYANINE;3,3'-DIPENTYLOXACARBOCYANINE IODIDE;3-PENTYL-2-((E)-3-[3-PENTYL-1,3-BENZOXAZOL-2(3H)-YLIDENE]-1-PROPENYL)-1,3-BENZOXAZOL-3-IUM IODIDE;3,3'-DIPENTYLOXACARBOCYANINE IODIDE, FOR FLUORESCENCE
- PSA 35.09000
- LogP 3.42740
3,3'-Dipentyloxacarbocyanine iodide Chemical Properties
Empirical Formula of 3,3'-Dipentyloxacarbocyanine iodide (CAS NO.53213-81-3): C27H33IN2O2
Molecular Weight: 544.4676 g/mol
Solubility: DMSO: soluble
Structure of 3,3'-Dipentyloxacarbocyanine iodide (CAS NO.53213-81-3):
IUPAC Name: (2E)-3-Pentyl-2-[(E)-3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
Canonical SMILES: CCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCC.[I-]
Isomeric SMILES: CCCCCN\1C2=CC=CC=C2O/C1=C/C=C/C3=[N+](C4=CC=CC=C4O3)CCCCC.[I-]
InChI: InChI=1S/C27H33N2O2.HI/c1-3-5-11-20-28-22-14-7-9-16-24(22)30-26(28)18-13-19-27-29(21-12-6-4-2)23-15-8-10-17-25(23)31-27;/h7-10,13-19H,3-6,11-12,20-21H2,1-2H3;1H/q+1;/p-1
InChIKey: CDLMLYASVIQVPH-UHFFFAOYSA-M
3,3'-Dipentyloxacarbocyanine iodide Toxicity Data With Reference
| 1. | dnd-ham-ovr 5 mg/L | IJHYEQ International Journal of Hyperthermia. 7 (1991),243. |
3,3'-Dipentyloxacarbocyanine iodide Safety Profile
Mutation data reported. When heated to decomposition it emits toxic vapors of NOx and I−.
Hazard Codes of 3,3'-Dipentyloxacarbocyanine iodide (CAS NO.53213-81-3): 
T
Risk Statements: 61-36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
R61:May cause harm to the unborn child.
Safety Statements: 53-22-36/37/39-45
S22:Do not breathe dust.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S53:Avoid exposure - obtain special instructions before use.
3,3'-Dipentyloxacarbocyanine iodide Specification
3,3'-Dipentyloxacarbocyanine iodide , its cas register number is 53213-81-3. It also can be called 3-Pentyl-2-((3-pentyl-2(3H)-benzoxazolylidene)-1-propenyl)benzoxazolium iodide ; and Benzoxazolium, 3-pentyl-2-((3-pentyl-2(3H)-benzoxazolylidene)-1-propenyl)-, iodide .
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