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3071-70-3

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Basic Information
CAS No.: 3071-70-3
Name: 3,3'-DIETHYLTHIATRICARBOCYANINE IODIDE
Article Data: 6
Molecular Structure:
Molecular Structure of 3071-70-3 (3,3'-DIETHYLTHIATRICARBOCYANINE IODIDE)
Formula: C25H25 N2 S2 . I
Molecular Weight: 544.523
Synonyms: 3-Ethyl-2-[7-(3-ethyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]benzothiazoliumiodide (6CI,7CI);Benzothiazolium,3-ethyl-2-[7-(3-ethyl-2(3H)-benzothiazolylidene)-1,3,5-heptatrienyl]-, iodide(9CI);Benzothiazolium,3-ethyl-2-[7-(3-ethyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]-, iodide(8CI);Thiatricarbocyanine iodide, 3,3'-diethyl- (8CI);3,3'-Diethyl-2,2'-thiatricarbocyanine iodide;3,3'-Diethylthiatricarbocyanineiodide;DTTC;DTTCI;NK 126;
EINECS: 221-342-9
Density: g/cm3
Melting Point: 211 °C (dec.)(lit.)
Boiling Point: °Cat760mmHg
Flash Point: °C
Appearance: green powder
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22-36/37/38
Safety: Poison by intraperitoneal route. When heated to decomposition it emits very toxic fumes of I−, NOx, and SOx. See also IODIDES.
Transport Information: 2811
PSA: 65.29000
LogP: 3.13620
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Chemistry

MF: C25H25IN2S2
MW: 544.51
EINECS: 221-342-9
Melting Point: 211 °C (dec.)(lit.)
Appearance of 3,3'-Diethylthiatricarbocyanine iodide (CAS NO.3071-70-3): green powder
IUPAC Name: (2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole iodide
Synonyms: 3-Ethyl-2-[7-(3-ethyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]benzothiazolium iodide ; 3-Ethyl-2-((1e,3e,5e)-7-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]-1,3,5-heptatrienyl)-1,3-benzothiazol-3-ium iodide ; 3,3'-Diethylthiatricarbocyanine iodide ; Aurora KA-295 ; Benzothiazolium, 3-ethyl-2-[7-(3-ethyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]-, iodide ; DTTC
Following is the molecular structure of 3,3'-Diethylthiatricarbocyanine iodide (CAS NO.3071-70-3):

Toxicity Data With Reference

1.    

ipr-mus LD50:100 µg/kg

     JMCMAR    Journal of Medicinal Chemistry. 10 (1967),897.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Poison by intraperitoneal route. When heated to decomposition it emits very toxic fumes of I−, NOx, and SOx.
Safety Information of 3,3'-Diethylthiatricarbocyanine iodide (CAS NO.3071-70-3):
Hazard Codes: Xn Harmful
Risk Statements: 20/21/22-36/37/38 
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. 
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37: Wear suitable protective clothing and gloves.
RIDADR: 2811
WGK Germany: 3
RTECS: DL7045000
HazardClass: 6.1(b)
PackingGroup: III