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

• ChemBase ID: 104992
• Molecular Formular: C16H18N3NaO3S
• Molecular Mass: 355.38719
• Monoisotopic Mass: 355.09665673
• SMILES: [Na+].CCN(CC)c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-]
• Canonical SMILES: CCN(c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-])CC.[Na+]
• InChI: InChI=1S/C16H19N3O3S.Na/c1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(12-8-14)23(20,21)22;/h5-12H,3-4H2,1-2H3,(H,20,21,22);/q;+1/p-1
• InChIKey: YZORUOZKRBVLEG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{2-[4-(diethylamino)phenyl]diazen-1-yl}benzene-1-sulfonate
• IUPAC Traditional name: sodium 4-{2-[4-(diethylamino)phenyl]diazen-1-yl}benzenesulfonate; potassium 4-{2-[4-(diethylamino)phenyl]diazen-1-yl}benzenesulfonate
• Synonyms: 4-(4-Diethylaminophenylazo)benzenesulfonic acid sodium salt; Ethyl Orange sodium salt; ETHYL ORANGE

Database IDs

• CAS Number: 62758-12-7
• EC Number: 263-716-4
• MDL Number: MFCD00007503
• Beilstein Number: 3821641
• PubChem SID: 162092309; 24851926
• PubChem CID: 23676309

CALCULATED PROPERTIES

• Acid pKa: -2.8674273
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4240274
• LogD (pH = 7.4): 2.0148263
• Log P: 3.334122
• Molar Refractivity: 93.8036 cm^3
• Polarizability: 34.56291 Å^3
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 474 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

• Purity: Dye Content ~75%; Dye Content ~85%
• Grade: indicator grade
• Compostion: Dye content, 90%
• Visual Transition Interval: 3.0 - 4.8, red to orange
• Linear Formula: (C2H5)2NC6H4N=NC6H4SO3Na

DETAILS

MP Biomedicals - 02158005

Indicator:
pH 3.0 (red) - pH 4.5 (yellow)
Free Acid
Dye content: ~ 75%

MP Biomedicals - 02158006

Indicator:
pH 3.0 (red) - pH 4.5 (yellow)
Sodium Salt
Dye content: ~ 85%

Sigma Aldrich - 199567

Packaging
10, 100 g in glass bottle