CAS No.129-17-9,Acid blue 1 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	129-17-9
Name:	Acid blue 1

Formula:	C₂₇H₃₂N₂NaO₆S₂
Molecular Weight:	566.675
Synonyms:	C.I. AcidBlue 1, sodium salt (8CI);Xylene Blue VS (6CI);[4-[a-[p-(Diethylamino)phenyl]-2,4-disulfobenzylidene]-2,5-cyclohexadien-1-ylidene]diethylammoniumhydroxide, inner salt, sodium salt (7CI);1085 Blue;Acid Blue V;Acid Bright Azure Z;Acid Brilliant Blue Z;Acid Brilliant Sky Blue Z;Acid Patent Blue VS;Acid Pattern Blue VS;Acid Turquoise Blue V;Alphazurine 2G;Azure Blue VX;Blue URS;Blue VRS90147;Brilliant Blue GS;C.I. 42045;C.I. Food Blue 3;Carmine Blue VF;Kiton Pure BlueV.FQ;Libacid Patent Blue LVS;Patent Blue VF;Patent Blue VF-CF;Patent blue violet;Simacid Blue V;Sodium Patent Blue V;Sulfanblue;Sumitomo Patent Pure Blue VX;
EINECS:	204-934-1
Density:	0.392[at 20℃]
Melting Point:	290ºC
Solubility:	1 g/20 mL (20 °C) in water
Appearance:	greenish blue powder
Hazard Symbols:	T
Risk Codes:	45
Safety:	24/25-53-45
PSA:	137.41000
LogP:	5.92380

Synthetic route

: 129-17-9
Alphazurine 2G

: patent blue VF sulfonyl chloride

Conditions

Conditions	Yield
With trichlorophosphate at 0 - 20℃; for 72h; Inert atmosphere;	90%
With trichlorophosphate at 20℃; for 72h;

: 129-17-9
Alphazurine 2G

: sodium; 4-[(4-diethylamino-cyclohexa-2,5-dienylidene)-(4-diethylamino-phenyl)-methyl]-3-sulfo-benzenesulfonate

Conditions

Conditions	Yield
In water Kinetics; Electrochemical reaction;

: 129-17-9
Alphazurine 2G

: 1310568-66-1
C64H100N3O22PS2

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: trichlorophosphate / 72 h / 20 °C 2: dmap; triethylamine / dichloromethane; N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere View Scheme

: 129-17-9
Alphazurine 2G

: 1310568-67-2
C60H92N3O22PS2

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: trichlorophosphate / 72 h / 20 °C 2: dmap; triethylamine / dichloromethane; N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 3: trimethylsilyl bromide / dichloromethane / 20 °C View Scheme

: 129-17-9
Alphazurine 2G

: C43H64N6O12S2

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: trichlorophosphate / 72 h / 0 - 20 °C / Inert atmosphere 2.1: triethylamine; dmap / dichloromethane / 0.25 h / 0 °C / Inert atmosphere 2.2: 16 h / 0 - 20 °C / Inert atmosphere View Scheme

: 129-17-9
Alphazurine 2G

: 2C27H31N2O6S2(1-)*Ba(2+)

Conditions

Conditions	Yield
With barium(II) chloride dihydrate In water at 50℃; for 2h; Inert atmosphere;

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Consensus Reports

IARC Cancer Review: Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 (1987),p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Reported in EPA TSCA Inventory.

Specification

The IUPAC name of Acid blue 1 is sodium 4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate. With the CAS registry number 129-17-9 and EINECS 204-934-1, it is also named as C.I. Food Blue 3. The classification codes are Coloring Agents; Human Data; Mutation data; Tumor data. It is greenish blue powder which is stable and incompatible with strong oxidizing agents. When heated to decomposition it emits very toxic fumes of NO_x, NH₃, Na₂O and SO_x. Additionally, the storage environment should be well-ventilated, low-temperature and dry.

The other characteristics of this product can be summarized as: (1)#H bond acceptors: 8; (2)#H bond donors: 2; (3)#Freely Rotating Bonds: 9; (4)Polar Surface Area: 131.75 Å²; (5)Rotatable Bond Count: 7; (6)Exact Mass: 566.152123; (7)MonoIsotopic Mass: 566.152123; (8)Topological Polar Surface Area: 137; (9)Heavy Atom Count: 38; (10)Formal Charge: 0; (11)Complexity: 1040; (12)Isotope Atom Count: 0; (13)Covalently-Bonded Unit Count: 2.

Preparation and Uses of Acid blue 1: The condensation of Benzaldehye-2,4-disulfonic acid with N, N-diethyl aniline gives the corresponding product. After salting out, we can get the product. Acid blue 1 is mainly used for dyeing and printing wool and silk fabrics. It can also be used to prepare carbon paper, black water and the lake. Besides, it can be used for coloring plastics and bio-coloring.

When you are using this chemical, please be cautious about it as the following:
It may cause cancer, so people should avoid contacting with skin and eyes. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) Avoid exposure - obtain special instructions before use.

People can use the following data to convert to the molecule structure.
1. SMILES:[Na+].[O-]S(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C(=C\2/C=C\C(=[N+](\CC)CC)/C=C/2)/c3ccc(N(CC)CC)cc3
2. InChI:InChI=1/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1
3. InChIKey:SJEYSFABYSGQBG-REWHXWOFAV

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
man	LDLo	intravenous	33ug/kg (0.033mg/kg)	"Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 611, 1969.
mouse	LD50	intraperitoneal	3gm/kg (3000mg/kg)	Food and Cosmetics Toxicology. Vol. 5, Pg. 165, 1967.
mouse	LD50	intravenous	1200mg/kg (1200mg/kg)	Scientia Pharmaceutica. Vol. 47, Pg. 39, 1979.
rat	LD	oral	> 3gm/kg (3000mg/kg)	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 7(2), Pg. 54, 1963.
rat	LD50	intravenous	5gm/kg (5000mg/kg)	FAO Nutrition Meetings Report Series. Vol. 46A, Pg. 49, 1969.