Alizarin Cyanin Green F - AR , CAS No.4403-90-1

CAS: 4403-90-1 Cat. No.: A112782 Molecular Weight: 622.58 Beilstein Registry Number: 61570 EC Number: 224-546-6

GRADE & PURITY AR

Synonyms

ACIDGREEN25 | Alizarine Cyanine Green GHN-CF | DC GREEN NO. 5 | Alizarine Cyanone Green B (Biological stain) | Calcocid Alizarine Green CG | VIBRACOLOR GREEN AGR5 | Zelen kysela 25 [Czech] | 2,2'-(1,4-Anthraquinonylenediimino)bis(5-methylbenzenesulfonic a

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

ACIDGREEN25 | Alizarine Cyanine Green GHN-CF | DC GREEN NO. 5 | Alizarine Cyanone Green B (Biological stain) | Calcocid Alizarine Green CG | VIBRACOLOR GREEN AGR5 | Zelen kysela 25 [Czech] | 2, 2'-(1, 4-Anthraquinonylenediimino)bis(5-methylbenzenesulfonic a

Specifications & Purity

AR

Storage

Desiccated, Room temperature

Shipped In

Normal

Grade

AR

Names and Identifiers

• Pubchem Sid: 488182620
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182620
• Canonical Smiles: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C)S(=O)(=O)[O-])C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)[O-].[Na+].[Na+]
• IUPAC Name: disodium;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
• InChIKey: FPAYXBWMYIMERV-UHFFFAOYSA-L
• INCHI: 1S/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
• Isomeric SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C)S(=O)(=O)[O-])C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)[O-].[Na+].[Na+]
• WGK Germany: 2
• RTECS: DB5044000
• Molecular Weight: 622.58
• Beilstein: 61570
• Reaxy-Rn: 4112855
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4112855&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Aryl ketones Aniline and substituted anilines Aminotoluenes Vinylogous amides Sulfonyls Organosulfonic acids Secondary amines Organopnictogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aryl ketone - Aniline or substituted anilines - Aminotoluene - Toluene - Monocyclic benzene moiety - Organosulfonic acid - Vinylogous amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Ketone - Secondary amine - Organic alkali metal salt - Amine - Organic salt - Organic sodium salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
• 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

• Melt Point(°C): 235-238 °C
• Molecular Weight: 622.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 622.046 Da
• Monoisotopic Mass: 622.046 Da
• Topological Polar Surface Area: 189.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1060.000
• 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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2. Yanyan An, Huaili Zheng, Zhishuang Yu, Yongjun Sun, Yili Wang, Chun Zhao, Wei Ding.  (2019)  Functioned hollow glass microsphere as a self-floating adsorbent: Rapid and high-efficient removal of anionic dye.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:31421555] [10.1016/j.jhazmat.2019.120971]

3. Dong-Peng Li, Yan-Ru Zhang, Xuan-Xuan Zhao, Bao-Xiang Zhao.  (2013)  Magnetic nanoparticles coated by aminoguanidine for selective adsorption of acid dyes from aqueous solution.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2013.08.002]

4. Yuhang Huang, Qihao Shen, Yahong Pu, Junyi Yu, Yu Xiong, Tao Gan, Lei Tao, Jian Zhang, Xianfeng Huang.  (2024)  Promotion of Single-Electron Transfer by Low-Coordinated Co Single Atoms to Facilitate Advanced Oxidation Processes in Wastewater Treatment.  INORGANIC CHEMISTRY,      [PMID:39475545] [10.1021/acs.inorgchem.4c03766]

5. Jialu Bo, Baoli Shi.  (2024)  Scaling factor of dispersion force interaction between dyes and corn cobs in water.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2024.124985]