3,3'-Diethyloxacarbocyanine iodide supplier

Name
3 3'-DIETHYLOXACARBOCYANINE IODIDE 98
EINECS 212-996-6
CAS No. 905-96-4
Article Data5
CAS DataBase
Density
Solubility
Melting Point 278 °C (dec.)(lit.)
Formula C₂₁H₂₁N₂O₂^.I
Boiling Point
Molecular Weight 460.314
Flash Point
Transport Information
Appearance
Safety 26-36
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms 3-Ethyl-2-[3-(3-ethyl-2-benzoxazolinylidene)propenyl]benzoxazoliumiodide (6CI,7CI);Benzoxazolium,3-ethyl-2-[3-(3-ethyl-2(3H)-benzoxazolylidene)-1-propenyl]-, iodide (9CI);Benzoxazolium, 3-ethyl-2-[3-(3-ethyl-2-benzoxazolinylidene)propenyl]-, iodide(8CI);3,3'-Diethyl-2,2'-oxacarbocyanine iodide;3,3'-Diethyloxacarbocyanineiodide;3-Ethyl-2-[3-ethyl-2(3H)-benzoxazolylidene)-1-propenyl]benzoxazoliumiodide);DOC (dye);DOCI;DiOC 2;DiOC 2(3);G 1745;NK 85;
PSA 35.09000
LogP 1.08680

3,3'-Diethyloxacarbocyanine iodide Specification

The 3,3'-Diethyloxacarbocyanine iodide with the CAS number 905-96-4 is also called Benzoxazolium,3-ethyl-2-[3-(3-ethyl-2(3H)-benzoxazolylidene)-1-propen-1-yl]-, iodide (1:1). The IUPAC name is 3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide. Its molecular formula is C₂₁H₂₁N₂O₂^.I.

Properties of the 3,3'-Diethyloxacarbocyanine iodide computed from structure: (1)H-Bond Donor: 0; (2)H-Bond Acceptor: 4; (3)Rotatable Bond Count: 4; (4)Exact Mass: 460.064771; (5)MonoIsotopic Mass: 460.064771; (6)Topological Polar Surface Area: 29.5; (7)Heavy Atom Count: 26; (8)Formal Charge: 0; (9)Complexity: 474; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 0; (12)Undefined Atom StereoCenter Count: 0; (13)Defined Bond StereoCenter Count: 0; (14)Undefined Bond StereoCenter Count: 2; (15)Covalently-Bonded Unit Count: 2.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [I-].o1c4ccccc4[n+](c1C=CC=C3Oc2ccccc2N3CC)CC
(2)InChI: InChI=1/C21H21N2O2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1
(3)InChIKey: FIZZUEJIOKEFFZ-REWHXWOFAU

Product Name

3 3'-DIETHYLOXACARBOCYANINE IODIDE 98

3,3'-Diethyloxacarbocyanine iodide Specification

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