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Benzoic acid,3,3'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[6-hydroxy-5-methyl-, sodiumsalt (1:3) (3564-18-9)

Identification
Name:Benzoic acid,3,3'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[6-hydroxy-5-methyl-, sodiumsalt (1:3)
Synonyms:Benzoic acid,3,3'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[6-hydroxy-5-methyl-,trisodium salt (9CI);Benzoic acid,3,3'-(3H-2,1-benzoxathiol-3-ylidene)bis[6-hydroxy-5-methyl-, S,S-dioxide,trisodium salt;C.I. Mordant Blue 3 (7CI);C.I. Mordant Blue 3, trisodium salt(8CI);Solochrome Cyanine R (6CI);Alizarol Cyanine RC;Atlantichrome Cyanine RA;C.I. 43820;Chrome Blue 3R;Chrome Cyanine R;Chromoxane Cyanin R;Chromoxane Cyanine R;Chromoxane CyanineRA;Cromal Blue Black B;Diacromo Cyanine R;Diamond Cyanine R;EiochromeCyanine R;Eriochromcyanin No. 553;Eriochrome Cyanin R;Eriochrome Cyanine R;Eriochrome Cyanine RC;Fenakrom Blue XR;Mordant Blue 3;Omega Chrome CyanineGR;Pontachrome Blue ECR;Sunchromine Cyanine R;Tertrochrome Cyanine CR;
CAS:3564-18-9
EINECS: 222-641-7
Molecular Formula: C23H15Na3O9S
Molecular Weight: 536.39411 [g/mol]
InChI: InChI=1S/C23H18O9S.3Na/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29;;;/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32);;;/q;3*+1/p-3/b19-14-;;;
Molecular Structure: (C23H15Na3O9S) Benzoic acid,3,3'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[6-hydroxy-5-methyl-,trisodium salt ...
Properties
Flash Point: °C
Boiling Point: °Cat760mmHg
Density:g/cm3
Stability:Stable. Incompatible with strong oxidizing agents.
Water Solubility:appreciable Stability Stable. Incompatible with strong oxidizing agents. Toxicology Harmful if swallowed, inhaled or absorbed through the skin.Toxicology not fully investigated.
Solubility:appreciable

Appearance:reddish blue powder
Specification:

The Mordant Blue 3, with CAS registry number 3564-18-9, belongs to the following product categories: Dyes and Pigments. It has the systematic name of trisodium 5-[(Z)-(3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]-2-hydroxy-3-methylbenzoate.

Physical properties about this chemical are: (1)ACD/LogP: 3.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.4; (4)ACD/LogD (pH 7.4): -2.4; (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: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 163.65 Å2.

When you are using this chemical, please be cautious about it as the following:
The Mordant Blue 3 irritates to eyes, respiratory system and skin. When use this chemical, avoid contact with skin and eyes. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. 

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[Na+].O=C([O-])\C1=C\C(\C=C(/C1=O)C)=C(\c2cc(C([O-])=O)c(O)c(c2)C)c3ccccc3S([O-])(=O)=O
(2)InChI: InChI=1/C23H18O9S.3Na/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29;;;/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32);;;/q;3*+1/p-3/b19-14-;;;
(3)InChIKey: FFUMCSDSJNSMQH-BVLIGXBUBL
(4)Std. InChI: InChI=1S/C23H18O9S.3Na/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29;;;/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32);;;/q;3*+1/p-3/b19-14-;;;
(5)Std. InChIKey: FFUMCSDSJNSMQH-LXGUGECZSA-K

HS Code: 32041900
Flash Point: °C
Storage Temperature: Store in a cool, dry place. Keep container closed when not in use.
Usage:Reagent for the determination of aluminum.
Safety Data
 

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