sodium 2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl]-6-methylbenzen-1-olate

• ChemBase ID: 103079
• Molecular Formular: C21H15Br2NaO5S
• Molecular Mass: 562.20357
• Monoisotopic Mass: 559.89046286
• SMILES: [Na+].Cc1cc(cc(Br)c1O)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c([O-])c(C)c1
• Canonical SMILES: Cc1cc(cc(c1[O-])Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1)Br)O.[Na+]
• InChI: InChI=1S/C21H16Br2O5S.Na/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21;/h3-10,24-25H,1-2H3;/q;+1/p-1
• InChIKey: WNOIORUCCYNQPE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1λ^6-benzoxathiol-3-yl]-6-methylbenzen-1-olate; sodium 2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1$l^{6}-benzoxathiol-3-yl]-6-methylbenzen-1-olate
• IUPAC Traditional name: sodium 2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1λ^6-benzoxathiol-3-yl]-6-methylbenzenolate; potassium 2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-6-methylbenzenolate
• Synonyms: 5′,5′′-Dibromo-o-cresolsulfonephthalein sodium salt; Bromocresol Purple solution; 5′,5″-Dibromo-o-cresolsulfonphthalein sodium salt; Bromocresol Purple sodium salt; 5',5"-Dibromo-o-cresolsulfonphthalein sodium salt; BROMOCRESOL PURPLE SODIUM SALT; 溴甲酚紫 溶液; 溴甲酚紫 钠盐

Database IDs

• CAS Number: 62625-30-3
• EC Number: 263-655-3; 231-791-2
• MDL Number: MFCD00148896
• PubChem SID: 24859142; 162090185; 24888522
• PubChem CID: 23692295

CALCULATED PROPERTIES

• Acid pKa: 8.151601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.672078
• LogD (pH = 7.4): 6.599801
• Log P: 6.67304
• Molar Refractivity: 129.9951 cm^3
• Polarizability: 45.64783 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 255 °C (dec.)(lit.); 255°C
• Density: 0.991 g/mL at 25 °C
• Absorption Wavelength: λmax 379 nm; λmax 585 nm (2nd); λmax 590 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: 26-36/37
• 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; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Concentration: 0.04 wt. % in H2O
• Grade: indicator grade
• Compostion: Dye content, 90%
• pH Range: 5.2 - 6.8, yellow-green to purple
• Empirical Formula (Hill Notation): C21H15Br2NaO5S

DETAILS

MP Biomedicals - 02150518

Sodium Salt
Crystalline
Water soluble.

Sigma Aldrich - 860891

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 318736

Packaging
100, 500 mL in glass bottle