trisodium 5-[(3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2,6-dichloro-3-sulfonatophenyl)methyl]-2-hydroxy-3-methylbenzoate

• ChemBase ID: 148329
• Molecular Formular: C23H13Cl2Na3O9S
• Molecular Mass: 605.28423
• Monoisotopic Mass: 603.9350412
• SMILES: Cc1cc(cc(c1O)C(=O)[O-])/C(=C/1\C=C(C(=O)C(=C1)C(=O)[O-])C)/c1c(ccc(c1Cl)S(=O)(=O)[O-])Cl.[Na+].[Na+].[Na+]
• Canonical SMILES: CC1=C/C(=C(/c2c(Cl)ccc(c2Cl)S(=O)(=O)[O-])\c2cc(C)c(c(c2)C(=O)[O-])O)/C=C(C1=O)C(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C23H16Cl2O9S.3Na/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34;;;/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34);;;/q;3*+1/p-3
• InChIKey: FUIZKNBTOOKONL-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 5-[(3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2,6-dichloro-3-sulfonatophenyl)methyl]-2-hydroxy-3-methylbenzoate
• IUPAC Traditional name: trisodium 5-[(3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2,6-dichloro-3-sulfonatophenyl)methyl]-2-hydroxy-3-methylbenzoate
• Synonyms: Chrome Azurol S; Mordant Blue 29; Chromeazurol S; 媒介蓝 29; 媒染蓝 29; 铬天青 S

Database IDs

• CAS Number: 1667-99-8
• EC Number: 216-787-0
• MDL Number: MFCD00001615
• Beilstein Number: 4110655
• PubChem SID: 162242505; 24851923; 24859932
• PubChem CID: 54682456
• Color Index Number: 43825

CALCULATED PROPERTIES

• Acid pKa: -2.5405934
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -1.7921805
• LogD (pH = 7.4): -3.9185808
• Log P: 5.3487806
• Molar Refractivity: 159.5756 cm^3
• Polarizability: 48.712605 Å^3
• Polar Surface Area: 174.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 458 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: for microscopy; indicator for metal titration
• Compostion: Dye content, 50%
• Empirical Formula (Hill Notation): C23H13Cl2Na3O9S

DETAILS

Sigma Aldrich - 199532

Application
Reagent for determination of fluoride
Packaging
25 g in glass bottle

Sigma Aldrich - 27090

Other Notes
Reagent for the spectrophotometric determination of metals, mainly Be and Al and rare earth metals 1,2; Determination of serum iron3; The Be chelate is used for the spectrophotometric determination of F-

Sigma Aldrich - 33108

General description
Visit our Titration Center to learn more.