Acid Green 9 - AR , CAS No.4857-81-2

CAS: 4857-81-2 Cat. No.: A303799 Molecular Weight: 725.25 EC Number: 225-458-0 PubChem CID: 25021982

GRADE & PURITY AR

Synonyms

Brilliant Acid Green B | UNII-350YUK2Q7J | C.I. Acid Green 9, monosodium salt | 350YUK2Q7J | 7-nitro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one | NSC-51540 | Disulphine Green B | Eriogreen | MFCD00050440 | NSC-4319 | NSC-8683 | Folan Green B

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Brilliant Acid Green B | UNII-350YUK2Q7J | C.I. Acid Green 9, monosodium salt | 350YUK2Q7J | 7-nitro-1, 3-dihydro-1-methyl-5-phenyl-2H-1, 4-benzodiazepin-2-one | NSC-51540 | Disulphine Green B | Eriogreen | MFCD00050440 | NSC-4319 | NSC-8683 | Folan Green B

Specifications & Purity

AR

Storage

Room temperature

Shipped In

Normal

Grade

AR

Names and Identifiers

• Pubchem Sid: 488200744
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200744
• Canonical Smiles: CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5Cl.[Na+]
• IUPAC Name: sodium;3-[[4-[(2-chlorophenyl)-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate
• InChIKey: SHBDDIJUSNNBLQ-UHFFFAOYSA-M
• INCHI: 1S/C37H35ClN2O6S2.Na/c1-3-39(25-27-9-7-11-33(23-27)47(41,42)43)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)38)30-17-21-32(22-18-30)40(4-2)26-28-10-8-12-34(24-28)48(44,45)46;/h5-24H,3-4,25-26H2,1-2H3,(H-,41,42,43,44,45,46);/q;+1/p-1
• Isomeric SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5Cl.[Na+]
• PubChem CID: 25021982
• Molecular Weight: 725.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Diphenylmethanes Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Dialkylarylamines Benzylamines Aniline and substituted anilines Chlorobenzenes Aralkylamines Aryl chlorides Sulfonyls Secondary ketimines Organosulfonic acids Azomethines Propargyl-type 1,3-dipolar organic compounds Organic metal halides Organopnictogen compounds Organochlorides Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Diphenylmethane - Benzenesulfonate - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzylamine - Aralkylamine - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary ketimine - Azomethine - Tertiary amine - Organic metal halide - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organic zwitterion - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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

• Molecular Weight: 725.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 724.144 Da
• Monoisotopic Mass: 724.144 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1300.000
• 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: 2

XLogP3

References

1. Jian Peng, Enhui Wu, Xiaoxuan Lou, Qian Deng, Xiaohong Hou, Chongning Lv, Qi Hu.  (2021)  Anthraquinone removal by a metal-organic framework/polyvinyl alcohol cryogel-immobilized laccase: Effect and mechanism exploration.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2021.129473]