Vat Green 1

Iupac Name：30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione

CAS No.: 128-58-5

Molecular Weight：516.5416

Modify Date.: 2022-10-26 08:54

Introduction: Mainly used for dyeing and printing cotton fabrics, but also for polyester/cotton dyeing and plastic coloring View more+

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1. Names and Identifiers

1.1 Name: Vat Green 1
1.2 Synonyms: 1,2-cde]benzo[rst]pentaphene-5,10-dione,16,17-dimethoxy-anthra[ 16 17-DIMETHOXYDIBENZANTHRONE 16,17-Dimethoxy-anthra[9,1,2-cde]benzo[rst]pentaphen-5,10-dion 16,17-dimethoxy-anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione 16,17-dimethoxyviolanthrene-5,10-dione 16,17-dimethoxy-violanthron 16,17-DIMETHOXYVIOLANTHRONE 16,17-dinaphtho(1,2,3-cd:3',2',1'-lm)perylene-5,10-dione 2,3-cd:3’,2’,1’-lm)perylene-5,10-dione,16,17-dimethoxy-dinaphtho( ahcovatjadegreenb C.I.VatGreen C.I.VATGREENI civatgreen1 EINECS 204-896-6 Green FFB JADE GREEN BASE Jade Green XBN MFCD00046331 Navinon Jade Green FFBU/C Vatjadegreen zelenkypova1

1.3 CAS No.: 128-58-5

1.4 CID: 31410

1.5 EINECS(EC#): 204-896-6

1.6 Molecular Formula: C36H20O4 (isomer)

1.7 Inchi: InChI=1S/C36H20O4/c1-39-27-15-25-17-7-3-5-9-21(17)35(37)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)38)16-28(40-2)34(32(20)30)33(27)31(19)29(23)25/h3-16H,1-2H3

1.8 InChkey: JXUKQCUPTNLTCS-UHFFFAOYSA-N

1.9 Canonical Smiles: COC1=C2C3=C(C=CC4=C3C(=C1)C5=CC=CC=C5C4=O)C6=C7C2=C(C=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)OC

1.10 Isomers Smiles: COC1=C2C3=C(C=CC4=C3C(=C1)C5=CC=CC=C5C4=O)C6=C7C2=C(C=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)OC

2. Properties

2.1 Density: 1.455

2.1 Boiling point: 521.39°C (rough estimate)

2.1 Refractive index: 1.799

2.1 Precise Quality: 516.13600

2.1 PSA: 52.60000

2.1 logP: 8.17720

2.1 Appearance: solid

2.2 Chemical Properties: solid Vat Green 1 Preparation Products And Raw materials Raw materials

2.3 Decomposition: When heated to decomp ... emits acrid smoke, fumes.

2.4 Water Solubility: Insoluble in water, Alcohol , Chloroform , Toluene ,slightly soluble in Acetone , O-chlorophenol and Nitrobenzene , Pyridine (heat)

2.5 Stability: Stable. Incompatible with strong oxidizing agents.

3. Safety and Handling

3.1 Risk Statements: S16-S26-S36/37/39

3.1 RIDADR: UN 3295 3/PG 1

3.1 WGK Germany: 3

3.1 Report: Reported in EPA TSCA Inventory.

3.2 Safety: ?Jade green base (CAS NO.128-58-5) is?an eye irritant.When heated to decomposition it emits acrid smoke and fumes.

3.3 Specification: ?Jade green base (CAS NO.128-58-5),which also can be called for?Brilliant Green S ; Mayvat Jade Green ; Caledon Jade Green ; Dimethoxyviolanthrone ; Helanthrene Green B ; Zelen kypova 1 ; Amanthrene Green JF ; Mikethrene Green FFB ; Ostanthren Green FFB . Jade green base (CAS NO.128-58-5) is a solid, it's?stable and incompatible with strong oxidizing agents. It's?insoluble in water, Alcohol , Chloroform , Toluene ,slightly soluble in Acetone , O-chlorophenol ?and Nitrobenzene , Pyridine (heat).

3.4 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	intraperitoneal	2600mg/kg (2600mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(10), Pg. 88, 1987.

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4. 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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5. Synthesis Route

128-58-5Total: 5 Synthesis Route

77-78-1 88 Suppliers

128-58-5 73 Suppliers

Literatures:
US2140455 , ;
Yield: null

6535-67-7 2 Suppliers

128-58-5 73 Suppliers

Literatures:
DE413738 ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 15, p. 766
Yield: null

116-71-2 69 Suppliers

80-48-8 158 Suppliers

128-58-5 73 Suppliers

Literatures:
GB636008 , ;
Yield: null

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6. Precursor and Product

precursor:

116-71-2

77-78-1

6535-67-7

3951-01-7

80-48-8

7. Computational chemical data

Molecular Weight: 516.5416g/mol
Molecular Formula: C₃₆H₂₀O₄
Compound Is Canonicalized: True
XLogP3-AA: 8
Exact Mass: 516.13615911
Monoisotopic Mass: 516.13615911
Complexity: 971
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 52.6
Heavy Atom Count: 40
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: AAADceB8OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAGgAAAAAADASAmAIyBsAABACIAqBSAAACCAAkIAAIiAEGCMgMJjKENRqAMSAkwBEIqYfIyPCO4AADAAAYAADAAAYAADAAAAAAAAAAAA==

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Vat Green 1