Quinoline Yellow 8004-92-0 wiki

1. Names and Identifiers

1.1 Name: Quinoline Yellow
1.2 Synonyms: 2-(1,3-Dioxoindan-2-yl)quinolinedisulfonic acid sodium salt 2-(2-Quinolyl)-1,3-indandione disulfonic acid disodium salt 6,8-Quinolinedisulfonic acid, 2-(2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-, sodium salt (1:2) Acid yellow 3 (C.I. 47005) c.i.foodyellow13 D&CYellow#10 D&CYellow#11 D&CYELLOWNO.10 EINECS 232-318-2 FD&CYELLOWNO.10 MFCD00080727

1.3 CAS No.: 8004-92-0

1.4 CID: 24671

1.5 EINECS(EC#): 616-849-0

1.6 Molecular Formula: C18H9NNa2O8S2 (isomer)

1.7 Inchi: InChI=1S/C18H11NO8S2.2Na/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27;;/h1-8,15H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2

1.8 InChkey: FZUOVNMHEAPVBW-UHFFFAOYSA-L

1.9 Canonical Smiles: C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=C(C=C(C=C4C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

1.10 Isomers Smiles: C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=C(C=C(C=C4C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

2. Properties

2.1 Density: 0.9590

2.1 Melting point: 150 C (Decomposes)

2.1 Precise Quality: 476.95600

2.1 PSA: 178.19000

2.1 logP: 3.36740

2.1 Solubility: H2O: soluble0.1g/10 mL

2.2 Λmax: 412(H2O)nm

2.3 AnalyticLaboratory Methods: Acid Blue 9;, Acid Violet 17;, Quinoline Yellow, Acid Red 51, Acid Red 87;, and Acid Red 92; along with N-benzyl-N-ethylaniline sulfonic acid (BEASA), a synthetic precursor, were identified and measured in colored wastewater samples from a municipal treatment plant. Continuous flow fast-atom bombardment mass spectrometry was used to analyze BEASA. Liquid chromatography with ultraviolet detection was used to analyze the other dyes, but its lack of selectivity required prior isolation of the analytes from interfering compounds by solid-phase extraction onto C18 extraction disks and onto cartridges packed with strong anion-exchange resins...

2.4 Appearance: yellow to orange powder

2.5 Chemical Properties: Yellow to orange-brown powder

2.6 Color/Form: Yellow powder

2.7 Decomposition: When heated to decomposition it emits toxic vapors of /oxides of nitrogen and oxides of sulfur/.

2.8 Odor: Odorless

2.9 Physical: CBI

2.10 Water Solubility: Souluble (40g/l) SOLVENT MEG (25), DEG (55), Isopropanol (150), PG (35), G

2.11 Stability: Stable at room temperature in closed containers under normal storage and handling conditions.

2.12 StorageTemp: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 1111 companies from 4 notifications to the ECHA C&L Inventory.

Reported as not meeting GHS hazard criteria by 1056 of 1111 companies. For more detailed information, please visit ECHA C&L website

Of the 2 notification(s) provided by 55 of 1111 companies with hazard statement code(s):

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P264, P270, P301+P312, P330, and P501

3.2 Methods of Manufacturing: <a class="pubchem-internal-link multiple-CIDs" href="https://pubchem.ncbi.nlm.nih.gov/compound/D%26C%20Yellow%20No.%2010">D&C Yellow No. 10</a> is manufactured by condensing quinaldine; with phthalic anhydride; to give the unsulfonated dye, which is then sulfonated with oleum;.

3.3 Usage: Textile dye for wool, nylon, silk. Paper dye. Barium salt in printing inks. Color for food, drugs, cosmetics. Quinoline Yellow Preparation Products And Raw materials Raw materials

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S36

4.1 Hazard Declaration: H302

4.1 RIDADR: 25kgs

4.1 WGK Germany: 3

4.1 RTECS: GC5796000

4.1 Report

The C.I. Acid Yellow 3, with the cas register number 8004-92-0, has its IUPAC name of disodium 2-(1,3-dioxoinden-2-yl)quinoline-6,8-disulfonate. This is a kind of yellow to orange-brown powder and is soluble in water and slightly soluble in ethanol. It belongs to the product category of Quinolinecarboxylic Acids, etc.

The characteristics of this chemical are as below: (1)H-Bond Acceptor: 9; (2)Rotatable Bond Count: 1; (3)Tautomer Count: 3; (4)Exact Mass: 476.956497; (5)MonoIsotopic Mass: 476.956497; (6)Topological Polar Surface Area: 178; (7)Heavy Atom Count: 31; (8)Complexity: 853; (9)Covalently-Bonded Unit Count: 3.

You should be cautious while dealing with this chemical. This is a kind of harmful chemical which may cause damage to health. If swallowed, it will be very harmful. Besides, it is irritant to eyes, respiratory system and skin, and it may cause inflammation to the skin or other mucous membranes. So while using it, we should be very cautious. Wear suitable protective clothing and avoid contacting with skin and eyes. If in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

The following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=C(C=C(C=C4C=C3)S(=O)(=O)[O-])S(=O)(=O)
[O-].[Na+].[Na+]
(2)InChI: InChI=1S/C18H11NO8S2.2Na/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-
10(28(22,23)24)8-14(16(9)19-13)29(25,26)27;;/h1-8,15H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
(3)InChIKey: FZUOVNMHEAPVBW-UHFFFAOYSA-L

Below are the toxicity information which have been tested:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	2gm/kg (2000mg/kg)		Scientia Pharmaceutica. Vol. 47, Pg. 39, 1979.

View all

4.2 Specification

The C.I. Acid Yellow 3, with the cas register number 8004-92-0, has its IUPAC name of disodium 2-(1,3-dioxoinden-2-yl)quinoline-6,8-disulfonate. This is a kind of yellow to orange-brown powder and is soluble in water and slightly soluble in ethanol. It belongs to the product category of Quinolinecarboxylic Acids, etc.

The characteristics of this chemical are as below: (1)H-Bond Acceptor: 9; (2)Rotatable Bond Count: 1; (3)Tautomer Count: 3; (4)Exact Mass: 476.956497; (5)MonoIsotopic Mass: 476.956497; (6)Topological Polar Surface Area: 178; (7)Heavy Atom Count: 31; (8)Complexity: 853; (9)Covalently-Bonded Unit Count: 3.

You should be cautious while dealing with this chemical. This is a kind of harmful chemical which may cause damage to health. If swallowed, it will be very harmful. Besides, it is irritant to eyes, respiratory system and skin, and it may cause inflammation to the skin or other mucous membranes. So while using it, we should be very cautious. Wear suitable protective clothing and avoid contacting with skin and eyes. If in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

The following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=C(C=C(C=C4C=C3)S(=O)(=O)[O-])S(=O)(=O)
[O-].[Na+].[Na+]
(2)InChI: InChI=1S/C18H11NO8S2.2Na/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-
10(28(22,23)24)8-14(16(9)19-13)29(25,26)27;;/h1-8,15H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
(3)InChIKey: FZUOVNMHEAPVBW-UHFFFAOYSA-L

Below are the toxicity information which have been tested:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	2gm/kg (2000mg/kg)		Scientia Pharmaceutica. Vol. 47, Pg. 39, 1979.

View all

4.3 Toxicity: LD50 in rats (g/kg): >2 orally (Lu, Lavalle)

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

View all

6. Other Information

6.0 Merck: 14,8071

6.1 Chemical Properties: Yellow to orange-brown powder

6.2 Uses: Textile dye for wool, nylon, silk. Paper dye. Barium salt in printing inks. Color for food, drugs, cosmetics.

6.3 Uses: Quinoline yellow, is a yellow powder used in lipstick, lotion, soap, shampoo, bubble bath, ingested drugs, and applied drugs applications.

6.4 Preparation: commonly known as Quinoline cross. Quinoline Yellow Extra is alcohol solution Quinoline Yellow (C.I.Solvent Yellow 33, C.I. 47000’s later dye) two and three sulfonic acid mixture. Quinoline Yellow S is alcohol solution quinoxalin and two Yellow elim sulfonic acid mixture. Early Quinoline yellow is early alcohol solution of two things Quinoline yellow products.

6.5 用途: Quinoline Yellow WS is a mixture of organic compounds derived from the dye Quinoline Yellow SS (Spirit Soluble). Owing to the presence of sulfonate groups, the WS dyes are water-soluble (WS). It is a mixture of disulfonates (principally), monosulfonates and trisulfonates of 2-(2-quinolyl)indan-1,3-dione with a maximum absorption wavelength of 416 nm.

7. Computational chemical data

Molecular Weight: 477.369g/mol
Molecular Formula: C₁₈H₉NNa₂O₈S₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 476.95649716
Monoisotopic Mass: 476.95649716
Complexity: 853
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 9
Topological Polar Surface Area: 178
Heavy Atom Count: 31
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: 3
CACTVS Substructure Key Fingerprint: AAADccB6PDBgAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAGCx9AAAHgQAAAAADQyB3gAwwfIIEAKoA6RyRHDCgGAlAiAImD0wZNgIIPrIlZGEIQhggADIyYcZiMCOgAQAgEASAQAACAEAgCQCAQAACAAAAA==