C.I.Reactive Blue 21 - Industrial grade , CAS No.12236-86-1

CAS: 12236-86-1 Cat. No.: C349638 Molecular Weight: 1079.55 EC Number: 602-657-4 PubChem CID: 72941500

GRADE & PURITY Industrial grade

Synonyms

SUMIFIX TURQUOIS BLUE G | Levafix Turquoise Blue E-G | DTXSID10893743 | ReactiveBlue21 | Q27256648 | C.I. Reactive Blue 21 | SUNZOL TURQUOISE BLUE G | Remasol Turquoise Blue B | REMAZOL TURQUOISE BLUE G 133 | UNII-377M303BWG | REACTIVE EMERALD BLUE KN-G |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SUMIFIX TURQUOIS BLUE G | Levafix Turquoise Blue E-G | DTXSID10893743 | ReactiveBlue21 | Q27256648 | C.I. Reactive Blue 21 | SUNZOL TURQUOISE BLUE G | Remasol Turquoise Blue B | REMAZOL TURQUOISE BLUE G 133 | UNII-377M303BWG | REACTIVE EMERALD BLUE KN-G |

Specifications & Purity

Industrial grade

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 504772303
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772303
• Canonical Smiles: C1=CC(=CC=C1NS(=O)(=O)C2=CC3=C(C=C2)C4=NC5=NC(=NC6=NC(=NC7=C8C=C(C=CC8=C([N-]7)N=C3[N-]4)S(=O)(=O)O)C9=C6C=C(C=C9)S(=O)(=O)O)C1=C5C=C(C=C1)S(=O)(=O)O)S(=O)(=O)CCO.[Cu+2]
• IUPAC Name: copper;33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-2,11,20,29,39,40-hexaza-37,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid
• InChIKey: WXQMFIJLJLLQIS-UHFFFAOYSA-N
• INCHI: 1S/C40H25N9O14S5.Cu/c50-13-14-64(51,52)20-3-1-19(2-4-20)49-65(53,54)21-5-9-25-29(15-21)37-41-33(25)43-38-31-17-23(67(58,59)60)7-11-27(31)35(45-38)47-40-32-18-24(68(61,62)63)8-12-28(32)36(48-40)46-39-30-16-22(66(55,56)57)6-10-26(30)34(42-37)44-39;/h1-12,15-18,49-50H,13-14H2,(H3-2,41,42,43,44,45,46,47,48,55,56,57,58,59,60,61,62,63);/q-2;+2
• Isomeric SMILES: C1=CC(=CC=C1NS(=O)(=O)C2=CC3=C(C=C2)C4=NC5=NC(=NC6=NC(=NC7=C8C=C(C=CC8=C([N-]7)N=C3[N-]4)S(=O)(=O)O)C9=C6C=C(C=C9)S(=O)(=O)O)C1=C5C=C(C=C1)S(=O)(=O)O)S(=O)(=O)CCO.[Cu+2]
• PubChem CID: 72941500
• Molecular Weight: 1079.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrapyrroles and derivatives
      • Subclass Phthalocyanines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrapyrroles and derivatives
• Subclass: Phthalocyanines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalocyanines
• Alternative Parents: Sulfanilides 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Isoindoles Organosulfonamides Sulfones Aminosulfonyl compounds Pyrroles Heteroaromatic compounds Organosulfonic acids Azacyclic compounds Primary alcohols Hydrocarbon derivatives Organic copper salts Organic oxides Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalocyanine skeleton - Sulfanilide - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Isoindole or derivatives - Benzenesulfonyl group - Isoindole - Benzenoid - Organosulfonic acid amide - Monocyclic benzene moiety - Pyrrole - Organosulfonic acid or derivatives - Sulfone - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid - Sulfonyl - Azacycle - Organic transition metal salt - Alcohol - Organic nitrogen compound - Organic salt - Organic copper salt - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalocyanines. These are cyclic tetrapyrroles that contain a phthalocyanine skeleton, which consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen.
• 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: 1079.600 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 9
• Exact Mass: 1077.94 Da
• Monoisotopic Mass: 1077.94 Da
• Topological Polar Surface Area: 385.000 Ų
• Heavy Atom Count: 69
• Formal Charge: 0
• Complexity: 2430.000
• 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