CAS 1796-92-5|dipotassium 5-[(3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2,6-dichlorophenyl)methyl]-2-hydroxy-3-methylbenzoate|MORDANT BLUE 1|disodium 5-[(3-carboxylato-5-methyl-4-oxo...

General Information

Structure

Molecular Formula

C₂₃H₁₄Cl₂Na₂O₆

Molecular Mass

503.2392

Exact Mass

501.99628209

Charge

InChI

InChI=1S/C23H16Cl2O6.2Na/c1-10-6-12(8-14(20(10)26)22(28)29)18(19-16(24)4-3-5-17(19)25)13-7-11(2)21(27)15(9-13)23(30)31;;/h3-9,26H,1-2H3,(H,28,29)(H,30,31);;/q;2*+1/p-2

InChIKey

JROAZQFKSSYEBL-UHFFFAOYSA-L

Canonic Smiles

CC1=C/C(=C(/c2c(Cl)cccc2Cl)\c2cc(C)c(c(c2)C(=O)[O-])O)/C=C(C1=O)C(=O)[O-].[Na+].[Na+]

Isomeric Smiles

[Na+].[Na+].Cc1cc(cc(C(=O)[O-])c1O)/C(=C/1\C=C(C)C(=O)C(=C1)C(=O)[O-])/c1c(Cl)cccc1Cl

Calculated Properties

JChem

Acid pKa

2.6590075

H Acceptors

H Donor

LogD (pH = 5.5)

1.8233032

LogD (pH = 7.4)

-0.54753345

Log P

6.167874

Molar Refractivity

150.0748

Polarizability

44.032303

Polar Surface Area

117.56

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

dipotassium 5-[(3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2,6-dichlorophenyl)methyl]-2-hydroxy-3-methylbenzoate disodium 5-[(3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2,6-dichlorophenyl)methyl]-2-hydroxy-3-methylbenzoate

Synonyms

MORDANT BLUE 1ERIOCHROME AZUROL BChromazurol BC.I. 43830Mordant Blue 1Solochrome AzurineChromeazurol BEriochrome® Azurol BChrome Azurol B

IUPAC name

disodium 5-[(3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2,6-dichlorophenyl)methyl]-2-hydroxy-3-methylbenzoate

Names and Identifiers

Registration numbers

CAS Number

1796-92-5

EC Number

217-279-1

PubChem CID

54682934