sodium 3-{2-[4-(phenylamino)phenyl]diazen-1-yl}benzene-1-sulfonate

• ChemBase ID: 103392
• Molecular Formular: C18H14N3NaO3S
• Molecular Mass: 375.37683
• Monoisotopic Mass: 375.0653566
• SMILES: [Na+].[O-]S(=O)(=O)c1cc(ccc1)/N=N/c1ccc(Nc2ccccc2)cc1
• Canonical SMILES: [O-]S(=O)(=O)c1cccc(c1)/N=N/c1ccc(cc1)Nc1ccccc1.[Na+]
• InChI: InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1
• InChIKey: NYGZLYXAPMMJTE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-{2-[4-(phenylamino)phenyl]diazen-1-yl}benzene-1-sulfonate
• IUPAC Traditional name: sodium 3-{2-[4-(phenylamino)phenyl]diazen-1-yl}benzenesulfonate; potassium 3-{2-[4-(phenylamino)phenyl]diazen-1-yl}benzenesulfonate
• Synonyms: C.I. 13065; Metanil Yellow; Metanil yellow solution; Acid Yellow 36; 3-(4-Anilinophenylazo)benzenesulfonic acid sodium salt; METANIL YELLOW; 3-(4-苯胺基苯偶氮基)苯磺酸 钠盐; 酸性黄 36; 间胺黄

Database IDs

• CAS Number: 587-98-4
• EC Number: 209-608-2
• MDL Number: MFCD00007486
• Beilstein Number: 3831568
• Merck Index: 145928
• PubChem SID: 24852034; 162103125
• PubChem CID: 3935589
• Color Index Number: 13065

CALCULATED PROPERTIES

• Acid pKa: -2.73051
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6236103
• LogD (pH = 7.4): 2.6235735
• Log P: 3.1799862
• Molar Refractivity: 98.364 cm^3
• Polarizability: 36.77913 Å^3
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 414 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DB7329500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1; 2
• Risk Statements: 41-52/53; 43
• Safety Statements: 26-37/39-61; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317; H318-H402-H412
• GHS Precautionary statements: P280; P280-P273-P305+P351+P338-P310-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ~95%; ≥98.0% (HPLC)
• Concentration: 0.25%
• Grade: analytical standard
• Compostion: Dye content, 70%
• pH Range: 1.5 - 2.7, red to yellow
• Empirical Formula (Hill Notation): C18H14N3NaO3S

DETAILS

MP Biomedicals - 02151618

C.I. 13065
Purity: ~95%
pH indicator 1.2 to 2.8

Sigma Aldrich - M4446

Application
Cytoplasmic stain. Counterstain for mucicarmine stains.

Sigma Aldrich - 202029

Packaging
100 g in glass bottle