Vat Black 25

Iupac Name：24-[(9,10-dioxoanthracen-1-yl)amino]-16-azaoctacyclo[18.10.2.02,15.05,14.07,12.017,31.021,26.028,32]dotriaconta-1(31),2(15),3,5(14),7,9,11,17,19,21(26),22,24,28(32),29-tetradecaene-6,13,27-trione

CAS No.: 4395-53-3

Molecular Weight：670.67

Modify Date.: 2022-12-13 01:43

Introduction:

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1. Names and Identifiers

1.1 Name: Vat Black 25
1.2 Synonyms: 3-(Anthraquinon-1-ylamino)anthra(2,1,9-mna)naphth(2,3-h)acridine-5,10,15(16H)-trione 3-(anthraquinon-1-ylamino)anthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15(16H)-trione 3--anthranaphthaacridin-5,10,15-trion Anthra(2,1,9-mna)naphth(2,3-h)acridine-5,10,15(16H)-trione,3-((9,10-dihydro-9,10-dioxo-1-anthracenyl)amino) Anthra2,1,9-mnanaphth2,3-hacridine-5,10,15(16H)-trione, 3-(9,10-dihydro-9,10-dioxo-1-anthracenyl)amino- Anthramar Olive T C.I.VATBLACK25 caledon olive D Cibanone Olive S Dycosthren Olive T EINECS 224-519-9 Indanthren Olive T Intravat Olive S sandothrene olive T Vat black 25 (C.I. 69525)

1.3 CAS No.: 4395-53-3

1.4 CID: 5359985

1.5 EINECS(EC#): 224-519-9

1.6 Molecular Formula: C45H22N2O5 (isomer)

1.7 Inchi: InChI=1S/C45H22N2O5/c48-41-26-6-1-3-8-28(26)44(51)38-30(41)10-5-11-34(38)46-21-12-13-22-23-18-19-35-37-24(14-16-31(36(23)37)43(50)33(22)20-21)25-15-17-32-39(40(25)47-35)45(52)29-9-4-2-7-27(29)42(32)49/h1-20,46-47H

1.8 InChkey: JACFBUVEFBYGAX-UHFFFAOYSA-N

1.9 Canonical Smiles: O=C1C2=CC=CC(NC3=CC4=C(C=C3)C3=CC=C5NC6=C(C=CC7=C6C(=O)C6=C(C=CC=C6)C7=O)C6=C5C3=C(C=C6)C4=O)=C2C(=O)C2=C1C=CC=C2

1.10 Isomers Smiles: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC4=CC5=C(C=C4)C6=CC=C7C8=C(C=CC(=C68)C5=O)C9=C(N7)C1=C(C=C9)C(=O)C2=CC=CC=C2C1=O

2. Properties

2.1 Density: 1.527±0.06 g/cm3(Predicted)

2.1 Refractive index: 1.826

2.1 Precise Quality: 686.14800

2.1 PSA: 130.24000

2.1 logP: 8.09390

2.1 pKa: -2.72±0.20(Predicted)

3. Use and Manufacturing

3.1 Methods of Manufacturing: Using benzoxanthone and 1-aminoanthraquinone as raw materials, the benzoxanthone is first brominated, then condensed with 1-aminoanthraquinone, and finally the product is closed in the presence of potassium hydroxide. After neutralization, washing, filtering, crushing and drying, the finished product is obtained. . In the bromination pot, add 200kg water, 250kg sulfuric acid (98%), 120kg benzoxanthone, 4kg chlorobenzene, stir for 1h, add 120kg bromine, stir for 1h, then heat to 70-75℃, keep for 2h. Slowly add 450kg sodium hypochlorite solution (10%) within 2h, and stir for 30min. Check the end point of the reaction (the melting point of the product is >238°C). Cool, add sodium bisulfite to decompose excess bromine, filter, wash with water, and dry to obtain dibromide. Add 200kg of the above-mentioned dibromide, 800kg of 1-aminoanthraquinone, 6kg of CuO and 100kg of sodium carbonate to the solid phase reactor, mix for 1h, uniformly raise the temperature to 280℃, keep it for 3h, cool and crush to obtain the "imine" mixture. Add 200kg of potassium hydroxide and 1000kg of butanol to the reaction pot, raise the temperature to 100-120°C to dissolve all, then cool to 90°C, add 240kg of the above "imine" mixture, close the pot, and react at 110°C for 6 hours. Then the butanol is distilled out, filtered and washed to obtain the dye cake. Add 50L of water, the above-mentioned dye filter cake, and 300kg of diffusing agent to the frosting pot and grind until it meets the standard, and then pulverize to obtain a finished product.

4. Safety and Handling

4.1 Specification: ?Anthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15(16H)-trione,3-[(9,10-dihydro-9,10-dioxo-1-anthracenyl)amino]- (CAS NO.4395-53-3) is also named as?3-(Anthraquinon-1-ylamino)anthra(2,1,9-mna)naphth(2,3-h)acridine-5,10,15(16H)-trione?.?Anthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15(16H)-trione,3-[(9,10-dihydro-9,10-dioxo-1-anthracenyl)amino]- (CAS NO.4395-53-3) is brown powder. It is green in concentrated sulfuric acid,?diluted produce black precipitate. In concentrated nitric acid was red brown. Alkaline hydrosulfite solution?is?gray, the acidic solution was dark olive.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

Predict 1H proton NMR

7. Other Information

7.0 Production: 25,000 - 100,000 lb

7.1 Manufacturing Info: Textiles, apparel, and leather manufacturing|Anthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15(16H)-trione, 3-[(9,10-dihydro-9,10-dioxo-1-anthracenyl)amino]-: ACTIVE

7.2 Preparation: 1-Aminoanthracene-9,10-dione (2 Moore) and 3,9-Dibromo-7H-benzo[de]anthracen-7-one in boiling naphthalene, in copper oxide and Sodium carbonate under the existence of condensation,?And then boiling isobutanol cyclization with potassium hydroxide.

7.3 Fading: Stain

8. Computational chemical data

Molecular Weight: 670.67g/mol
Molecular Formula: C₄₅H₂₂N₂O₅
Compound Is Canonicalized: True
XLogP3-AA: 9
Exact Mass: 670.15287181
Monoisotopic Mass: 670.15287181
Complexity: 1540
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 7
Topological Polar Surface Area: 109
Heavy Atom Count: 52
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB/OAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGDAAAAAADxVAAAHgAQAAAADAyBmAAwwMLAAACIAqRSQACCAAAlAgAIiAEAZMgIIHrAlZGEIYhgkADIyccdicCeyAACQAASAACQAASAACQAAAAAAAAAAA==

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