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53213-83-5

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Basic Information
CAS No.: 53213-83-5
Name: 3,3'-DIHEPTYLOXACARBOCYANINE IODIDE
Molecular Structure:
Molecular Structure of 53213-83-5 (3,3'-DIHEPTYLOXACARBOCYANINE IODIDE)
Formula: C31H41 N2 O2 . I
Molecular Weight: 600.57
Synonyms: Benzoxazolium,3-heptyl-2-[3-(3-heptyl-2(3H)-benzoxazolylidene)-1-propenyl]-, iodide (9CI); D378; DiOC7(3)
Density: g/cm3
Melting Point: 194–197℃
Boiling Point: °Cat760mmHg
Flash Point: °C
Hazard Symbols: ToxicT
Risk Codes: R61-36/37/38
Safety: S53-22-36/37/39-45
PSA: 35.09000
LogP: 4.98780
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Chemistry

Molecule structure of 3,3'-Diheptyloxacarbocyanine iodide (CAS NO.53213-83-5):

Molecular Formula: C31H41N2O2.I
Molecular Weight: 600.57 g/mol
CAS Registry Number: 53213-83-5 
DMSO Solubility: soluble
InChI: InChI=1/C31H41N2O2.HI/c1-3-5-7-9-15-24-32-26-18-11-13-20-28(26)34-30(32)22-17-23-31-33(25-16-10-8-6-4-2)27-19-12-14-21-29(27)35-31;/h11-14,17-23H,3-10,15-16,24-25H2,1-2H3;1H/q+1;/p-1 
InChIKey: ANJZLSIIEGUCQL-REWHXWOFAW
Std. InChI: InChI=1S/C31H41N2O2.HI/c1-3-5-7-9-15-24-32-26-18-11-13-20-28(26)34-30(32)22-17-23-31-33(25-16-10-8-6-4-2)27-19-12-14-21-29(27)35-31;/h11-14,17-23H,3-10,15-16,24-25H2,1-2H3;1H/q+1;/p-1 
Std. InChIKey of 3,3'-Diheptyloxacarbocyanine iodide (CAS NO.53213-83-5): ANJZLSIIEGUCQL-UHFFFAOYSA-M

Safety Profile

Hazard Codes: ToxicT
Risk Statements: 61-36/37/38 
R61:May cause harm to the unborn child. 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 53-22-36/37/39-45 
S53:Avoid exposure - obtain special instructions before use. 
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.)
WGK Germany: 3
F: 8

Specification

 3,3'-Diheptyloxacarbocyanine iodide (CAS NO.53213-83-5) is also named as D 378 ; DiOC7(3) ; 3-Heptyl-2-{(E)-3-[3-heptyl-1,3-benzoxazol-2(3H)-ylidene]-1-propenyl}-1,3-benzoxazol-3-ium iodide ; Benzoxazolium, 3-heptyl-2-[3-(3-heptyl-2(3H)-benzoxazolylidene)-1-propenyl]-, iodide (9CI) .