CAS No.2611-82-7,Acid Red 18 Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2611-82-7
Name:	Acid Red 18

Formula:	C₂₀H₁₁N₂Na₃O₁₀S₃
Molecular Weight:	604.482
Synonyms:	Naphthalene Scarlet 4RS;HD Ponceau 4R;Ponceau 4RE;Fenazo Scarlet 3R;Acilan Scarlet V3R;Brilliant Ponceau 4RC Specially Pure;Victoria Scarlet 3R;Curol Bright Red 4R;Acid Scarlet 3RZ;Ponceau 4R aluminum lake;Ponceau 4R;Acid Scarlet 3R;Atul Acid Scarlet 3R;HD Ponceau 4R Supra;C.I. Food Red 7;Certicol Ponceau 4RS;Food Red No. 102;Cochineal Red 4R;Symulon Acid Brilliant Scarlet 3R;Brilliant Ponceau 3RF;SX purple;Atul Scarlet F;Brilliant Scarlet 3R (Biological stain);Ponseu 4 R;FOOD RED No. 102;Food Red 102;1578 Red;Ponceau 4RT;Aizen Food Red 102;Food Red 7;San-ei Brilliant Scarlet 3R;
EINECS:	220-036-2
Density:	1.772[at 20℃]
Solubility:	305.21g/L at 20℃
Appearance:	Deep red powder
Safety:	22-24/25
PSA:	241.69000
LogP:	6.06870

Synthetic route

: 3,5-bis((4-chloro-6-(hexylamino)-1,3,5-triazine-2-yl)amino)-2,4,6-trimethylbenzenesulfonic acid sodium salt

: 2611-82-7
ponceau 4R

: C67H60N14O23S7(6-)*6Na(1+)

Conditions

Conditions	Yield
With sodium hydrogencarbonate In benzene at 85℃; for 24h;	80.6%

: C84H84N20O8S4

: 2611-82-7
ponceau 4R

: C84H84N20O8S4*C20H11N2O10S3(3-)*3Na(1+)

Conditions

Conditions	Yield
In dichloromethane; water pH=7;

: C84H84N20O12S4

: 2611-82-7
ponceau 4R

: C84H84N20O12S4*C20H11N2O10S3(3-)*3Na(1+)

Conditions

Conditions	Yield
In dichloromethane; water pH=7;

: 2611-82-7
ponceau 4R

: 124-38-9
carbon dioxide

Conditions

Conditions	Yield
With AgBr-TiO2 nanoparticles immobilized on polyacrylonitrile In water at 20℃; Reagent/catalyst; Irradiation;

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Specification

The New coccine is an organic compound with the formula C₂₀H₁₁N₂Na₃O₁₀S₃. The IUPAC name of this chemical is trisodium(8Z)-7-oxo-8-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-1,3-disulfonate. With the CAS registry number 2611-82-7, it is also named as Trisodium 1-(1-naphthylazo)-2-hydroxynaphthalene-4',6,8-trisulphonate. The product's categories are Organics; Analytical Chemistry; Food Colors by Food Sanitation Law in Japan. Besides, it is a deep red powder, which should be stored in a closed cool and dry place. It is used for dyeing wool, silk, nylon, leather, paper, plastic, wood, medicine and cosmetics. What's more, it can also be used to make ink.

Physical properties about New coccine are: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -4; (4)ACD/LogD (pH 7.4): -4; (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: 12; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 233.2 Å².

Preparation: this chemical can be prepared by 1,4-amino-naphthalene sulfonic acid and 2-naphthol-6, 8-disulfonic acid.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[Na+].[O-]S(=O)(=O)c4ccc(/N=N/c1c2c(ccc1O)cc(cc2S([O-])(=O)=O)S([O-])(=O)=O)c3ccccc34
(2)InChI: InChI=1/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
(3)InChIKey: SWGJCIMEBVHMTA-DFZHHIFOAW
(4)Std. InChI: InChI=1S/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
(5)Std. InChIKey: SWGJCIMEBVHMTA-UHFFFAOYSA-K

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1600mg/kg (1600mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: COMA	Food and Cosmetics Toxicology. Vol. 5, Pg. 187, 1967.
mouse	LDLo	oral	8gm/kg (8000mg/kg)		Scientia Pharmaceutica. Vol. 47, Pg. 39, 1979.
rat	LD50	intraperitoneal	600mg/kg (600mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: COMA	Food and Cosmetics Toxicology. Vol. 5, Pg. 187, 1967.
rat	LD50	intravenous	1gm/kg (1000mg/kg)		Scientia Pharmaceutica. Vol. 47, Pg. 39, 1979.
rat	LD50	oral	> 8gm/kg (8000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)"	Food and Cosmetics Toxicology. Vol. 5, Pg. 187, 1967.
rat	LD50	unreported	2gm/kg (2000mg/kg)		Nara Igaku Zasshi. Journal of the Nara Medical Association. Vol. 30, Pg. 179, 1979.