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905-96-4

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Basic Information
CAS No.: 905-96-4
Name: 3 3'-DIETHYLOXACARBOCYANINE IODIDE 98
Article Data: 5
Molecular Structure:
Molecular Structure of 905-96-4 (3 3'-DIETHYLOXACARBOCYANINE IODIDE 98)
Formula: C21H21N2O2.I
Molecular Weight: 460.314
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;
EINECS: 212-996-6
Melting Point: 278 °C (dec.)(lit.)
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 35.09000
LogP: 1.08680
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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