disodium 2,5-dichloro-4-{3-methyl-5-oxo-4-[2-(4-sulfonatophenyl)diazen-1-yl]-4,5-dihydro-1H-pyrazol-1-yl}benzene-1-sulfonate

• ChemBase ID: 108194
• Molecular Formular: C16H10Cl2N4Na2O7S2
• Molecular Mass: 551.28874
• Monoisotopic Mass: 549.9163346
• SMILES: [Na+].[Na+].CC1=NN(C(=O)C1/N=N/c1ccc(cc1)S(=O)(=O)[O-])c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-]
• Canonical SMILES: CC1=NN(C(=O)C1/N=N/c1ccc(cc1)S(=O)(=O)[O-])c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C16H12Cl2N4O7S2.2Na/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29;;/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
• InChIKey: FTZLWXQKVFFWLY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2,5-dichloro-4-{3-methyl-5-oxo-4-[2-(4-sulfonatophenyl)diazen-1-yl]-4,5-dihydro-1H-pyrazol-1-yl}benzene-1-sulfonate
• IUPAC Traditional name: dipotassium 2,5-dichloro-4-{3-methyl-5-oxo-4-[2-(4-sulfonatophenyl)diazen-1-yl]-4H-pyrazol-1-yl}benzenesulfonate; disodium 2,5-dichloro-4-{3-methyl-5-oxo-4-[2-(4-sulfonatophenyl)diazen-1-yl]-4H-pyrazol-1-yl}benzenesulfonate
• Synonyms: ACID YELLOW P; Lissamine Fast Yellow; C.I. Acid Yellow 17; C.I. 18965; Light Fast Yellow 2G; C.I. Food Yellow 5; Acid Leather Yellow 2GL; Erio Flavine SX; Fenalan Yellow G; Erio Flavine 3G; Kayacyl Yellow GG; Yellow 2G; Acid Yellow 17; Acid Yellow 17; Yellow 2G

Database IDs

• CAS Number: 6359-98-4
• EC Number: 228-819-0
• MDL Number: MFCD00053367
• PubChem SID: 162093983
• PubChem CID: 4284331; 22842
• Chemspider ID: 3490830
• Wikipedia Title: Yellow_2G
• Color Index Number: 18965
• E Number: E107

CALCULATED PROPERTIES

• Acid pKa: -2.592097
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -1.5654826
• LogD (pH = 7.4): -1.5654874
• Log P: -1.1938782
• Molar Refractivity: 109.7658 cm^3
• Polarizability: 43.34323 Å^3
• Polar Surface Area: 171.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 400 nm

Safety Information

• German water hazard class: 3
• Safety Statements: S24 S25 S28A S37 S45
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard
• Compostion: Dye content, 60%
• Empirical Formula (Hill Notation): C16H10Cl2N4Na2O7S2

DETAILS

MP Biomedicals - 05206435

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 201987

Packaging
100 g in glass bottle