Titan yellow (C.I. 19540) - Ph.Eur., indicator , CAS No.1829-00-1

CAS: 1829-00-1 Cat. No.: T486116 Molecular Weight: 695.72 Beilstein Registry Number: 3646510 EC Number: 217-377-4 PubChem CID: 73217

GRADE & PURITY Ph.Eur., Indicator

Synonyms

Peeramine Bright Yellow MN | C.I. Direct Yellow 9 | NSC-47741 | Ethane, thiocyanato- | Titan yellow | XL4T724PIZ | Mimosa Z | Pentane, chloro- | C. I. Direct Yellow 9 | CI DIRECT YELLOW 9, DISODIUM SALT | J-011703 | Pontamine Pure Yellow | SCHEMBL128891 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Peeramine Bright Yellow MN | C.I. Direct Yellow 9 | NSC-47741 | Ethane, thiocyanato- | Titan yellow | XL4T724PIZ | Mimosa Z | Pentane, chloro- | C. I. Direct Yellow 9 | CI DIRECT YELLOW 9, DISODIUM SALT | J-011703 | Pontamine Pure Yellow | SCHEMBL128891 |

Specifications & Purity

Ph.Eur., indicator

Storage

Room temperature

Shipped In

Normal

Grade

Indicator, Ph.Eur.

Names and Identifiers

• Canonical Smiles: CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NN=NC4=CC=C(C=C4)C5=NC6=C(S5)C(=C(C=C6)C)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• IUPAC Name: disodium;6-methyl-2-[4-[2-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)phenyl]iminohydrazinyl]phenyl]-1,3-benzothiazole-7-sulfonate
• InChIKey: CZIRZNRQHFVCDZ-UHFFFAOYSA-L
• INCHI: 1S/C28H21N5O6S4.2Na/c1-15-3-13-21-23(25(15)42(34,35)36)40-27(29-21)17-5-9-19(10-6-17)31-33-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26(24(22)41-28)43(37,38)39;;/h3-14H,1-2H3,(H,31,32)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2
• Isomeric SMILES: CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NN=NC4=CC=C(C=C4)C5=NC6=C(S5)C(=C(C=C6)C)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• WGK Germany: 3
• RTECS: DL6423000
• PubChem CID: 73217
• Molecular Weight: 695.72
• Beilstein: 3646510
• Reaxy-Rn: 6471139

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Arylsulfonic acids and derivatives Phenylhydrazines Thiazoles Sulfonyls Organosulfonic acids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Arylsulfonic acid or derivatives - 1,3-benzothiazole - Phenylhydrazine - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Thiazole - Sulfonyl - Azacycle - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic zwitterion - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: 29g/L
• Molecular Weight: 695.700 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 5
• Exact Mass: 695.001 Da
• Monoisotopic Mass: 695.001 Da
• Topological Polar Surface Area: 250.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

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