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Home> Encyclopedia >   /  Organic Intermediates  /  Custom Manufacturing  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pigment & Dyestuff
129-09-9 structure

Vat Yellow 2

Iupac Name:6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16,19-octaene-2,12-dione
CAS No.:129-09-9
EINECS(EC#): 204-931-5
Molecular Weight:474.55300
Molecular Formula:C28H14N2O2S2 (isomer)
1. Names and Identifiers
1.1 Synonyms

]bisthiazol-6,12-dion ]bisthiazole-6,12-dione 129-09-9 1-d:6,5-d inverted exclamation mark )bisthiazole-6,12-dione,2,8-diphenyl-anthra( 1-d:6,5-d inverted exclamation mark ]bisthiazole-6,12-dione,2,8-diphenyl-anthra[ 2,8-DIPHENYL-ANTHRA(2,1-D,6,5-D')BISTHIAZOLE-6,12-DIONE 2,8-Diphenylanthra(2,1-d:6,5-d')bisthiazole-6,12-dione 2,8-Diphenyl-anthra[2,1-d 2,8-Diphenyl-anthra[2,1-d,6,5-d' 2,8-Diphenylanthra[2,1-d:6,5-d']bisthiazole-6,12-dione 2,8-diphenylbenzothiazolo[7',6'-5,4]benzo[2,1-g]benzothiazole-6,12-dione 4-27-00-08853 (Beilstein Handbook Reference) 562H14C4U9 6,5-d']bisthiazole-6,12-dione AC1L1LLB Ahcovat Flavone GC Ahcovat Flavone GCN Ahcovat Printing Flavone GC ahcovatflavonegc ahcovatflavonegcn ahcovatprintingflavonegc AKOS000593000 Algol Yellow 2BLT Algol Yellow GC algolyellow2blt Amanthrene Flavone GC Amanthrene Supra Flavone GCN Amanthrene Supra Flavone GCP AN-43633 Anthra Yellow Anthra Yellow GC Anthra Yellow GCN Anthra(2,1-D:6,5-d')bisthiazole-6,12-dione, 2,8-diphenyl- Anthra[2,1-d:6,5-d']bisthiazole-6,12-dione, 2,8-diphenyl- Anthravat Flavone GC BAS 00390848 BRN 0367039 C.I. 67300 C.I. Vat yellow 2 C.I.67300 C.I.VAT YELLOW 2 C28H14N2O2S2 Calcoloid Printing Yellow GC Calcoloid Yellow GCD Caledon Printing Yellow 5G Caledon Yellow 5G Caledon Yellow-5G Carbanthrene Flavine GC Carbanthrene Printing Flavine GC Carbanthrene Printing Flavine GCL CCRIS 2453 Chemithrene Yellow GC CI 67300 CI VAT YELLOW 2 Cibanone Yellow GC Cibanone Yellow-GC DTXSID1051646 EINECS 204-931-5 Fenanthren Yellow GC Flavon GC Flavone GC Base Heliane Yellow J Hostavat Yellow GC HSDB 5475 indanthrene yellow gcn Leucosol Yellow GC LS-20261 MCULE-2054354250 MFCD00059155 Mikethrene Yellow GCN Nihonthrene Yellow GCN Nyanthrene Yellow GCA Ostanthren Yellow GC Palanthrene Yellow GC Paradone Yellow GC Paradone Yellow GCX Pharmanthrene Yellow GC Pharmanthrene Yellow GCD Ponsol Flavone GC Ponsol Flavone GCD Ponsol Flavone GCN Ponsol Flavone GCND Romantrene Yellow GCN Sandothrene Yellow NGC SCHEMBL9338678 ST50226725 T949 Tinon Yellow GC Tinon Yellow GCP Tyrian Yellow A-GC UNII-562H14C4U9 Vat Yellow GCN Vat Yellow-2 (C.I.) ZINC13562166 Zlut kypova 2 Zlut kypova 2 [Czech] Zlut ostanthrenova GC Zlut ostanthrenova GC [Czech]

1.2 Inchi
InChI=1S/C28H14N2O2S2/c31-23-18-12-14-20-26(34-28(30-20)16-9-5-2-6-10-16)22(18)24(32)17-11-13-19-25(21(17)23)33-27(29-19)15-7-3-1-4-8-15/h1-14H
1.3 InChkey
GFFQNEGBFFGLQG-UHFFFAOYSA-N
1.4 Canonical Smiles
C1=CC=C(C=C1)C2=NC3=C(S2)C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5SC(=N6)C7=CC=CC=C7
1.5 Isomers Smiles
C1=CC=C(C=C1)C2=NC3=C(S2)C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5SC(=N6)C7=CC=CC=C7
2. 3D Conformer
3. Properties
3.1 Appearance
Yellow-brown powder
3.2 Density
1.467 g/cm3
3.3 Boiling Point
727.3ºC at 760 mmHg
3.4 Vapour
5.25E-21mmHg at 25°C
3.5 Refractive Index
1.786
3.6 Flash Point
393.6ºC
3.7 HS Code
2934100090
4. Safety and Handling
4.1 Safety

An eye irritant. When heated to decomposition it emits toxic vapors of NOx and SOx.

4.2 Toxicity
1. ???

eye-rbt 500?mg/24H MLD

??? 85JCAE ?? Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague, Czechoslovakia.:?Avicenum,1986,1331.
4.3 Report

Reported in EPA TSCA Inventory.

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

6. Computational chemical data
  • Molecular Weight:474.55300g/mol
  • Molecular Formula:C28H14N2O2S2
  • Compound Is Canonicalized:True
  • Exact Mass:474.05
  • Monoisotopic Mass:474.05
  • Complexity:744
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:116A^2
  • Heavy Atom Count:34
  • 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: AAADccB7MABgAAAAAAAAAAAAAAAAAWLAAAAwYMGDAAAAAFjB/gAAHgQAAAAADAyB3gAwwbIIEAis A6RyRACD8KBlCjgImDUwZNgIILLglZGEIQhggADoyYcdicCeiAAAwAAUAQCQAAWAACgCAAAAAAAA AA==
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