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Home> Encyclopedia >   /  Acid Dyes  /  Chemical Auxiliary Agent  /  Organic Intermediates
Vat Green 3 structure
Vat Green 3 structure

Vat Green 3

Iupac Name:27-hydroxy-16-azaoctacyclo[18.10.2.02,15.05,14.07,12.017,31.021,26.028,32]dotriaconta-1,3,5(14),7,9,11,15,17(31),18,20(32),21,23,25,27,29-pentadecaene-6,13-dione
CAS No.: 3271-76-9
Molecular Weight:449.4557
Modify Date.: 2022-11-29 11:07
Introduction:

Mainly used for dyeing and printing of cotton fabrics, but also for dyeing of Victorian/cotton blended fabrics

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1. Names and Identifiers
1.1 Name
Vat Green 3
1.2 Synonyms

16H-Anthra[2,1,9-mna]naphth[2,3-h]acridin-5,10,15-trion 16H-anthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15-trione anthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15(16H)-trione Anthramar Olive Green B C.I.VATGREEN3 Cibanone Olive 2B Cibanone Olive 2BD Cibanone Olive B Cibanone Olive B-01 Cibanone Olive FB EINECS 221-897-7 Fabrivat Olive Green B Mayvat Olive Green B Olive Green B Olive green B Ponsol Green 2BL Ponsol Green 2BLD Tinon Olive B Vat Dark Green Zh Vat green 3 (C.I. 69500 Vat Green-3 Vat Olive Green B

1.3 CAS No.
3271-76-9
1.4 CID
18641
1.5 EINECS(EC#)
221-897-7
1.6 Molecular Formula
C31H15NO3 (isomer)
1.7 Inchi
InChI=1S/C31H15NO3/c33-29-19-6-2-1-5-15(19)16-13-14-24-26-17(9-11-22(29)25(16)26)18-10-12-23-27(28(18)32-24)31(35)21-8-4-3-7-20(21)30(23)34/h1-14,33H
1.8 InChkey
JERMRPUPFAXARG-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC=C2C(=C1)C3=C4C(=C2O)C=CC5=C6C=CC7=C(C6=NC(=C54)C=C3)C(=O)C8=CC=CC=C8C7=O
1.10 Isomers Smiles
C1=CC=C2C(=C1)C3=C4C(=C2O)C=CC5=C6C=CC7=C(C6=NC(=C54)C=C3)C(=O)C8=CC=CC=C8C7=O
2. Properties
2.1 Density
1.48
2.1 Boiling point
772 °C at 760 mmHg
2.1 Refractive index
1.806
2.1 Flash Point
261.3 °C
2.1 Precise Quality
449.10500
2.1 PSA
64.10000
2.1 logP
1.85540
2.1 pKa
-2.68±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, and then condensed with 1-aminoanthraquinone, alkali fusion, and ring closure to obtain the product. After filtering, neutralizing, washing, drying and crushing, the finished product is obtained. . Add 300-400L of water, 50kg of hydrochloric acid (30%), 90kg of benzoxanthone, 2kg of chlorobenzene, 35kg of bromine into the reaction pot, raise the temperature to 70-75℃, keep it for 1.5h, and then slowly add 10% sodium hypochlorite solution. 100% 130kg), about 1.5-2h after adding, continue to stir for 1h. After reaching the end of the reaction, add sodium bisulfite solution to decompose unreacted bromine. Cool, filter, wash with water to neutrality, and dry to obtain about 118kg of bromobenzopyranthrone. Add 232.5kg of bromophenanthrone, 160kg of 1-aminoanthraquinone, 50kg of sodium carbonate, and 4.5kg of copper oxide into the condensation pot, mix for 1h, slowly raise the temperature to 200℃, keep the temperature for 2h, and cool and smash when it reaches the end. A mixture of imines. Add 1000kg of butanol and 200kg of potassium hydroxide into the caustic pot, raise the temperature to 100-120°C to dissolve all, then lower the temperature to 90°C, add 240kg of imine mixture, and then raise the temperature to 110°C for 6h. Then, the butanol is evaporated with water vapor, filtered, washed, ground and dried to obtain the finished product.
4. Safety and Handling
4.1 Hazard Declaration
H412
4.1 Caution Statement
P273, P501
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

7. Precursor and Product
precursor:
81-94-7
81-94-7
8. Other Information
8.0 Manufacturing Info
Anthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15(16H)-trione: ACTIVE
9. Computational chemical data
  • Molecular Weight: 449.4557g/mol
  • Molecular Formula: C31H15NO3
  • Compound Is Canonicalized: True
  • XLogP3-AA: 7.2
  • Exact Mass: 449.10519334
  • Monoisotopic Mass: 449.10519334
  • Complexity: 902
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 67.3
  • Heavy Atom Count: 35
  • 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: AAADccB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGDAAAAAADx/gAAHgAACAAADAyBngAwxvIIEgCoA6RyRACCgCAlIiAImCE0bNgIJvrClZOEcYhkwBHI2ced2POO6AADQAAaAADQAAaAADQAAAAAAAAAAA==
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