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Molecule

Chromate(3-), Bis[3-(Hydroxy-Κo)-4-[2-[2-(Hydroxy-Κo)-1-Naphthalenyl]Diazenyl-Κn1]-1-Naphthalenesulfonato(3-)]-, Sodium Hydrogen (1:2:1)

CAS: 12392-64-2 · C40H23CrN4Na2O10S2

2D Structure

3D Structure

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Basic Information

CAS Registry Number
12392-64-2
Molecular Formula
C40H23CrN4Na2O10S2
Molecular Mass
881.75 g/mol

Identifiers

CAS Registry Number

12392-64-2

SMILES

O=S(=O)(O)c1cc([O-])c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12.O=S(=O)([O-])c1cc([O-])c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12.[Cr+3].[Na+].[Na+]

InChI Key

LCZPIYCNOWJWPQ-UHFFFAOYSA-I

InChI

InChI=1S/2C20H14N2O5S.Cr.2Na/c2*23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;;;/h2*1-11,23-24H,(H,25,26,27);;;/q;;+3;2*+1/p-5

Names and Synonyms

  • Chromate(3-), Bis[3-(Hydroxy-Κo)-4-[2-[2-(Hydroxy-Κo)-1-Naphthalenyl]Diazenyl-Κn1]-1-Naphthalenesulfonato(3-)]-, Sodium Hydrogen (1:2:1) Systematic Name
  • Chromate(3-), bis[3-(hydroxy-κO)-4-[2-[2-(hydroxy-κO)-1-naphthalenyl]diazenyl-κN1]-1-naphthalenesulfonato(3-)]-, sodium hydrogen (1:2:1) Synonym
  • Chromate(3-), bis[3-hydroxy-4-[(2-hydroxy-1-naphthalenyl)azo]-1-naphthalenesulfonato(3-)]-, disodium hydrogen Synonym
  • 1-Naphthalenesulfonic acid, 3-hydroxy-4-[(2-hydroxy-1-naphthalenyl)azo]-, chromium complex Synonym
  • C.I. 15707 Synonym
  • C.I. Acid Blue 193 Synonym
  • C.I. Acid Blue 161 Synonym
  • C.I. 15706 Synonym
  • Aizen Opal Blue BH Synonym
  • Chromacyl Blue R Synonym
  • Chrome Intra Blue 2R Synonym
  • Efdolan Blue BN Synonym
  • Erganil Blue BC Synonym
  • Palatine Fast Blue BN Synonym
  • Pharmalan Navy Blue B Synonym
  • Pilate Fast Blue BN Synonym
  • Tertroxane Blue B Synonym
  • Yamada Neo Fast Blue B Synonym
  • Acid Blue 161 Synonym
  • Rylan Blue TR Synonym
  • Luganil Blue MRB Synonym
  • Gryfalan Navy Blue RL Synonym
  • Acidol Dark Blue M-TR Synonym
  • Orbolan Marine Blue S-RL Synonym
  • Gryfalan Garnet RL Synonym
  • Neutrilan Navy M-BR Synonym
  • Lanyl Navy Blue TW Synonym
  • Bemaplex Marine Blue C-RD Synonym
  • Lanasyn Blue S-DNL Synonym
  • Lanasyn Navy S-DNL Synonym
  • Dermacid Blue MTR Synonym
  • Koroset Blue R Synonym
  • Pacid Navy Blue RL Synonym
  • Acid Dark Blue MS Synonym
  • Stelane Navy Blue 2SB Synonym
  • Eurolana Blue SB Synonym
  • Ratna Acid Blue MTR Synonym
  • Dinalan Dark Blue MTR Synonym
  • Triamet Blue 2R Synonym
  • Lederos S 2 Blue G Synonym
  • Triasolan Blue DR Synonym
  • Cololan Navy Blue RL Synonym
  • Rylan Blue T 2R Synonym
  • Desher Blue G Synonym
  • Navidol Dark Blue MTR Synonym
  • Coriamine Fast Navy Blue S-RL Synonym
  • Anadurm Blue S-R Synonym
  • Cromoxyl Blue WB Synonym
  • Vopsider Dark Blue MMTR Synonym
  • Dyalan Blue S-R Synonym
  • Acid Blue RTN Synonym
  • Airedale Fast Blue Synonym
  • Navitan Dark Blue MTR Synonym
  • Vicoacid Navy Blue RL Synonym
  • Solcorom Dark Blue PMTR Synonym
  • Rathidol Dark Blue M-TR Synonym
  • Borulan Navy Blue RL Synonym
  • Acid Blue MTR Synonym
  • Acid Blue D-JR Synonym
  • Magra Dark Blue MTR Synonym
  • Colorosacid Blue 193 Synonym
  • Acid Dark Blue MTR Synonym
  • Kemacid Dark Blue MTR Synonym
  • Roven S 2 Blue G Synonym
  • Dycosacid Complex Blue BN Synonym
  • Irgalan Blue 2R Synonym
  • Acid Blue 193 Synonym
  • Neutrilan Navy M-BRX Synonym
  • Lanasyn Navy M-DNL Synonym
  • Neutrilan Blue M-BR Synonym
  • Navy M-BRX Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 881.75 g/mol CAS Common Chemistry
881.752 g/mol RDKit
890.81 g/mol chempirical lib
Canonical SMILES [H+].[Na+].O=S(=O)([O-])C=1C=C2[O-][Cr+3]345([O-]C=6C=CC=7C=CC=CC7C6N=[N]3C2=C8C=CC=CC81)[O-]C=9C=CC=%10C=CC=CC%10C9N=[N]5C=%11C([O-]4)=CC(=C%12C=CC=CC%12%11)S(=O)(=O)[O-] CAS Common Chemistry
InChI InChI=1S/2C20H14N2O5S.Cr.2Na/c2*23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;;;/h2*1-11,23-24H,(H,25,26,27);;;/q;;+3;2*+1/p-5 CAS Common Chemistry
InChI Key InChIKey=LCZPIYCNOWJWPQ-UHFFFAOYSA-I CAS Common Chemistry
Name Chromate(3-), bis[3-(hydroxy-κO)-4-[2-[2-(hydroxy-κO)-1-naphthalenyl]diazenyl-κN1]-1-naphthalenesulfonato(3-)]-, sodium hydrogen (1:2:1) CAS Common Chemistry
Heavy Atom Count 59 RDKit
Hydrogen Bond Acceptors 13 RDKit
Hydrogen Bond Donors 1 RDKit
Rotatable Bonds 6 RDKit
Aromatic Ring Count 8 RDKit
Topological Polar Surface Area 253.25 Ų RDKit
248.1 Ų chempirical lib
LogP 1.2674999999999996 RDKit
1.2675 RDKit
Molar Refractivity 199.7057999999997 cm³/mol RDKit
Ring Count 8 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.0 RDKit
Exact Mass 881.005605996 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 881.75 g/mol. Edit any field — others recompute live.

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