CAS No.860-22-0,Indigo Carmine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	860-22-0
Name:	Indigo Carmine
Article Data:	2

Formula:	C₁₆H₁₀N₂Na₂O₈S₂
Molecular Weight:	466.36
Synonyms:	Canacert IndigoCarmine;Carmine Blue;Disodium 5,5'-indigotin disulfonate;DolkwalIndigo Carmine;Indigotine Carmine;Indigotine Extra Pure A;Indigotine disodiumsalt;Indocarmine F;Intense Blue;Japan Blue 2;Mitsui Indigo Carmine;San-ei Indigo Carmine;Sodium 5,5'-indigotindisulfonate;1H-Indole-5-sulfonicacid, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-,disodium salt (9CI);C.I. Acid Blue 74 (6CI);[D2,2'-Biindoline]-5,5'-disulfonic acid, 3,3'-dioxo-,disodium salt (8CI);5,5'-Indigodisulfonic acid disodiumsalt;Amacid Brilliant Blue;
EINECS:	212-728-8
Density:	1.01 g/mL at 20 °C
Melting Point:	>300 °C
Solubility:	1 g/100 mL (25 ºC)
Appearance:	purple powder
Hazard Symbols:	Xn; Xi
Risk Codes:	22-36/37/38
Safety:	22-24/25-36/37/39-27-26
PSA:	189.36000
LogP:	3.06060

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Consensus Reports

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

Specification

The IUPAC name of this chemical is Disodium 3-oxo-2-(3-oxo-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate. The CAS registry number is 860-22-0 and the EINECS registry number is 212-728-8. In addition, the molecular formula is C₁₆H₁₀N₂Na₂O₈S₂ and the molecular weight is 466.35. It is also called 1H-Indole-5-sulfonicacid, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-,sodium salt (1:2). What's more, it is a kind of purple powder and belongs to the classes of Analytical Chemistry; Food Colors by Food Sanitation Law in Japan; Indicator (pH); pH Indicators; Indicator SolutionsTitration; Indicators; Redox Indicators; Titration.

Physical properties about this chemical are: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.87; (4)ACD/LogD (pH 7.4): -2.87; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 166.12 Å².

Preparation and uses of Disodium 3-oxo-2-(3-oxo-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate: it can be prepared by indigotin and concentrated sulfuric acid through stlfonation reaction. After the stlfonation reaction, go through the operation of dilution by water, neutralization by soda, salting out, filtering, washing, drying to get the products. In addition, it can be used as food coloring, antioxidant, reduction indicator and biological dye. And it can be used in the determination of renal function.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed and irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In addition, you should not breathe dust. Take off immediately all contaminated clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[O-]S(=O)(=O)c3cc4C(=O)\C(=C2\C(=O)c1cc(ccc1N2)S([O-])(=O)=O)Nc4cc3
(2)InChI: InChI=1/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b14-13+;;
(3)InChIKey: KHLVKKOJDHCJMG-AKPRSONXBD

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	oral	2500mg/kg (2500mg/kg)	Scientia Pharmaceutica. Vol. 47, Pg. 39, 1979.
mouse	LD50	subcutaneous	405mg/kg (405mg/kg)	Scientia Pharmaceutica. Vol. 47, Pg. 39, 1979.
rat	LD50	intravenous	93mg/kg (93mg/kg)	Drugs in Japan Vol. 6, Pg. 83, 1982.
rat	LD50	oral	2gm/kg (2000mg/kg)	Scientia Pharmaceutica. Vol. 47, Pg. 39, 1979.