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

• ChemBase ID: 103637
• Molecular Formular: C21H13Br4NaO5S
• Molecular Mass: 719.99569
• Monoisotopic Mass: 715.7114868
• SMILES: [Na+].Cc1c(cc(Br)c(O)c1Br)C1(OS(=O)(=O)c2c1cccc2)c1c(C)c(Br)c([O-])c(Br)c1
• Canonical SMILES: Brc1cc(c(c(c1[O-])Br)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1C)Br)O.[Na+]
• InChI: InChI=1S/C21H14Br4O5S.Na/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21;/h3-8,26-27H,1-2H3;/q;+1/p-1
• InChIKey: HEFSGAHJDGZCHA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-3H-2,1λ^6-benzoxathiol-3-yl]-3-methylbenzen-1-olate; sodium 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-3H-2,1$l^{6}-benzoxathiol-3-yl]-3-methylbenzen-1-olate
• IUPAC Traditional name: sodium 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ^6-benzoxathiol-3-yl]-3-methylbenzenolate; potassium 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-3-methylbenzenolate
• Synonyms: 3′,3″,5′,5″-Tetrabromo-m-cresolsulfonphthalein sodium salt; Bromocresol Green sodium salt; 3',3",5',5"-Tetrabromo-m-cresolsulfonphthalein sodium salt; BROMOCRESOL GREEN, ACS; 3′,3′′,5′,5′′-Tetrabromo-m-cresolsulfonephthalein sodium salt; Bromocresol Green sodium salt solution; 溴甲酚绿 钠盐; 3′,3′′,5′,5′′-四溴-间甲酚磺酰酞 钠盐; 溴甲酚绿 钠盐 溶液

Database IDs

• CAS Number: 62625-32-5
• EC Number: 263-657-4; 231-791-2
• MDL Number: MFCD00148898
• PubChem SID: 24891573; 162090925; 24859141; 24850355; 24847167
• PubChem CID: 23675901

CALCULATED PROPERTIES

• Acid pKa: 6.5694385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 8.174579
• LogD (pH = 7.4): 6.9485455
• Log P: 8.210546
• Molar Refractivity: 145.2407 cm^3
• Polarizability: 51.76419 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: crystalline
• Melting Point: 230 °C (dec.)(lit.); 230°C (decomposes)
• Density: 0.981 g/mL at 25 °C
• Absorption Wavelength: λmax 612 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Concentration: 0.04 wt. % in H2O
• Grade: ACS; ACS reagent; for microscopy (Bot., Hist., Vit.); indicator (pH 3.8-5.4); REAGENT
• Compostion: Dye content, 90%
• Visual Transition Interval: 3.8 - 5.2, yellow to blue; 3.8 - 5.4, yellow to blue
• Empirical Formula (Hill Notation): C21H13Br4NaO5S

DETAILS

MP Biomedicals - 02152503

ACS Reagent Grade
Sodium Salt

Sigma Aldrich - 17480

Application
Bromocresol green has been used to study the removeal of non-ionic organic pollutants from water via liquid-liquid extraction. Bromocresol green has also been used in a study to examine growth inhibition pattern and lactic acid production in Streptococcus mutans.

Sigma Aldrich - B1256

包装
25 g in glass bottle

Sigma Aldrich - 114367

Packaging
1, 5, 25 g in glass bottle
Application
Bromocresol Green (BCG) is a pH sensitive triphenylmethane dye useful in a variety of colorimetric detection technologies. BCG is used as a tracking dye for DNA agarose gel electrophoresis, in protein determinations and in charge-transfer complexation processes. In TLC BCG is used for visualisation of the compounds with functional groups whose pKa is below 5.0.

Sigma Aldrich - 318701

Packaging
500 mL in glass bottle