Azocal A - AR , CAS No.1836-22-2

CAS: 1836-22-2 Cat. No.: A305253 Molecular Weight: 518.35 EC Number: 217-401-3 PubChem CID: 135565636

GRADE & PURITY AR

Synonyms

C.I. Mordant Red 9 | Diamond Red BHA | A812391 | BENZOIC ACID, 2-((2-HYDROXY-3,6-DISULFO-1-NAPHTHALENYL)AZO)- , TRISODIUM SALT | DTXSID6052748 | EINECS 217-401-3 | Erio Chrome Red PE | Eriochrome Red PE1 | Syton Fast Geranium 3B | Ext D and C Red No. 2 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

C.I. Mordant Red 9 | Diamond Red BHA | A812391 | BENZOIC ACID, 2-((2-HYDROXY-3, 6-DISULFO-1-NAPHTHALENYL)AZO)- , TRISODIUM SALT | DTXSID6052748 | EINECS 217-401-3 | Erio Chrome Red PE | Eriochrome Red PE1 | Syton Fast Geranium 3B | Ext D and C Red No. 2 |

Specifications & Purity

AR

Storage

Room temperature

Shipped In

Normal

Grade

AR

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)O)N=NC2=C3C=CC(=CC3=CC(=C2[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• IUPAC Name: trisodium;4-[(2-carboxyphenyl)diazenyl]-3-oxidonaphthalene-2,7-disulfonate
• InChIKey: RBKBGHZMNFTKRE-UHFFFAOYSA-K
• INCHI: 1S/C17H12N2O9S2.3Na/c20-16-14(30(26,27)28)8-9-7-10(29(23,24)25)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21)22;;;/h1-8,20H,(H,21,22)(H,23,24,25)(H,26,27,28);;;/q;3*+1/p-3
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)O)N=NC2=C3C=CC(=CC3=CC(=C2[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• PubChem CID: 135565636
• Molecular Weight: 518.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 2-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 2-naphthalene sulfonates
• Alternative Parents: 2-naphthalene sulfonic acids and derivatives Benzoic acids 1-sulfo,2-unsubstituted aromatic compounds Benzoyl derivatives Phenoxides Sulfonyls Organosulfonic acids Carboxylic acid salts Azo compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonate - 2-naphthalene sulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzoic acid - Benzoic acid or derivatives - Arylsulfonic acid or derivatives - Benzoyl - Phenoxide - Monocyclic benzene moiety - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid salt - Azo compound - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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: Soluble in water
• Molecular Weight: 518.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 3
• Exact Mass: 517.944 Da
• Monoisotopic Mass: 517.944 Da
• Topological Polar Surface Area: 216.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 851.000
• 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: 4

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