sodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-3H-2,1$l^{6}-benzoxathiol-3-yl]benzen-1-olate

• ChemBase ID: 102682
• Molecular Formular: C19H13NaO5S
• Molecular Mass: 376.35829
• Monoisotopic Mass: 376.0381388
• SMILES: [Na+].Oc1ccc(cc1)C1(OS(=O)(=O)c2c1cccc2)c1ccc([O-])cc1
• Canonical SMILES: [O-]c1ccc(cc1)C1(OS(=O)(=O)c2c1cccc2)c1ccc(cc1)O.[Na+]
• InChI: InChI=1S/C19H14O5S.Na/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19;/h1-12,20-21H;/q;+1/p-1
• InChIKey: HKHYOKBQJILTEI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-3H-2,1$l^{6}-benzoxathiol-3-yl]benzen-1-olate; sodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-3H-2,1λ^6-benzoxathiol-3-yl]benzen-1-olate
• IUPAC Traditional name: potassium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]benzenolate; sodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ^6-benzoxathiol-3-yl]benzenolate
• Synonyms: Phenolsulfonphthalein; PHENOL RED SODIUM SALT; Phenolsulfonephthalein sodium salt; PHENOL RED, ACS; Phenol Red sodium salt; Sodium 4-(3-(4-hydroxyphenyl)-1,1-dioxido-3H-benzo[c][1,2]oxathiol-3-yl)phenolate; 酚磺酞 钠盐; 酚红 钠盐

Database IDs

• CAS Number: 34487-61-1
• EC Number: 252-057-8
• MDL Number: MFCD00066901
• Beilstein Number: 6260026
• PubChem SID: 24898664; 162091261; 24898497; 24847180
• PubChem CID: 23686673

CALCULATED PROPERTIES

• Acid pKa: 9.156379
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.108597
• LogD (pH = 7.4): 4.101159
• Log P: 4.108692
• Molar Refractivity: 104.6671 cm^3
• Polarizability: 36.38373 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble1 mg/mL
• Apperance: powder
• Melting Point: 285 °C (dec.)(lit.); 285°C (decomposes)
• Absorption Wavelength: λmax 423 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: 26-36
• 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

• Purity: 95+%
• Grade: ACS; ACS reagent; REAGENT
• Compostion: Dye content, 90%
• Suitability: suitable for cell culture; suitable for insect cell culture
• Visual Transition Interval: 6.8 - 8.2, yellow to red
• Quality Level: PREMIUM
• Clarity of solution: passes test
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C19H13NaO5S

DETAILS

MP Biomedicals - 02152555

Sodium Salt
ACS Reagent Grade

MP Biomedicals - 02102604

Sodium Salt
Water soluble
pH indicator: 6.8 (yellow)-8.2 (red)

Sigma Aldrich - 114537

Application
Suitable for use as a pH indicator.
Packaging
5, 25 g in glass bottle

Sigma Aldrich - P5530

Application
Suitable for use as a pH indicator.

Sigma Aldrich - P4758

Application
Suitable for use as a pH indicator.