sodium 2,5-dichloro-4-[5-hydroxy-3-methyl-4-(2-phenyldiazen-1-yl)-1H-pyrazol-1-yl]benzene-1-sulfonate

• ChemBase ID: 139506
• Molecular Formular: C16H11Cl2N4NaO4S
• Molecular Mass: 449.24371
• Monoisotopic Mass: 447.97757549
• SMILES: Cc1c(c(n(n1)c1cc(c(cc1Cl)S(=O)(=O)[O-])Cl)O)/N=N/c1ccccc1.[Na+]
• Canonical SMILES: Cc1nn(c(c1/N=N/c1ccccc1)O)c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C16H12Cl2N4O4S.Na/c1-9-15(20-19-10-5-3-2-4-6-10)16(23)22(21-9)13-7-12(18)14(8-11(13)17)27(24,25)26;/h2-8,23H,1H3,(H,24,25,26);/q;+1/p-1
• InChIKey: VTTICLIVURCMBF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,5-dichloro-4-[5-hydroxy-3-methyl-4-(2-phenyldiazen-1-yl)-1H-pyrazol-1-yl]benzene-1-sulfonate
• IUPAC Traditional name: sodium 2,5-dichloro-4-[5-hydroxy-3-methyl-4-(2-phenyldiazen-1-yl)pyrazol-1-yl]benzenesulfonate
• Synonyms: Acid Yellow 14

Database IDs

• CAS Number: 6359-97-3
• EC Number: 228-818-5
• MDL Number: MFCD05664256
• PubChem SID: 162233754; 24880853
• PubChem CID: 23697321
• Color Index Number: 18960

CALCULATED PROPERTIES

• Acid pKa: -3.0152717
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9119396
• LogD (pH = 7.4): 0.9677707
• Log P: 2.1957998
• Molar Refractivity: 103.6748 cm^3
• Polarizability: 39.42921 Å^3
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 317 °C(lit.)
• Absorption Wavelength: λmax 223 nm in H2O

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

• Empirical Formula (Hill Notation): C16H11Cl2N4NaO4S

DETAILS

Sigma Aldrich - 576336

Packaging
50 g in glass bottle