3,3-bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-3H-2,1λ6-benzoxathiole-1,1-dione

• ChemBase ID: 89669
• Molecular Formular: C21H14Br4O5S
• Molecular Mass: 698.01386
• Monoisotopic Mass: 693.72954255
• SMILES: O1C(c2c(cccc2)S1(=O)=O)(c1cc(c(c(c1C)Br)O)Br)c1cc(c(c(c1C)Br)O)Br
• Canonical SMILES: Brc1cc(c(c(c1O)Br)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1C)Br)O
• InChI: InChI=1S/C21H14Br4O5S/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
• InChIKey: FRPHFZCDPYBUAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-3H-2,1λ^6-benzoxathiole-1,1-dione; 3,3-bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione
• IUPAC Traditional name: bromocresol green
• Synonyms: Bromcresol Green; 3′,3′′,5′,5′′-Tetrabromo-m-cresolsulfonephthalein; Bromocresol Blue; 3,3',5,5'-Tetrabromo-m-cresolsulfonphthalein; 3',3'',5',5''-Tetrabromo-m-cresolsulfonephthalein; Bromocresol Green; BROMOCRESOL GREEN, ACS; Bromocresol Green Sultone Form; Bromocresol Green solution; Bromocresol Green; 3′,3′′,5′,5′′-四溴-间甲酚磺酰酞; 溴甲酚蓝; 溴甲酚绿磺酸内酯; 溴甲酚绿 溶液; 溴甲酚绿

Database IDs

• CAS Number: 76-60-8
• EC Number: 200-972-8; 200-661-7
• MDL Number: MFCD00005874
• Beilstein Number: 372527
• Merck Index: 141386
• PubChem SID: 24845317; 24850354; 162076532; 24891515; 24859659; 24847166
• PubChem CID: 6451
• CHEMBL: 145704
• Chemspider ID: 6209
• Wikipedia Title: Bromocresol_green

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 8.174579
• LogD (pH = 7.4): 6.9485455
• Log P: 8.210546
• Molar Refractivity: 134.6904 cm^3
• Polarizability: 52.033035 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• Acid pKa: 6.5694385

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 218-219 °C (424-426 °F); 225 °C (435 °F) (decomposes); 225 °C (dec.)(lit.); 225(dec)°C; ca 225°C dec.
• Flash Point: 12 °C; 53.6 °F
• Density: 0.79 g/mL at 20 °C
• Vapor Pressure: Zero
• Absorption Wavelength: λmax 423 nm
• pH: 3.8-5.4

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: SJ7456000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1219
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36-67
• Safety Statements: 7-16-24/25-26
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H336
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1219 3/PG 2

Product Information

• Grade: ACS; ACS reagent; for microscopy (Bot., Hist., Vit.); indicator; indicator (pH 3.8-5.4); JIS special grade; Reag. Ph. Eur.; REAGENT
• Compostion: Dye content, 95%
• Suitability: complies for change range; complies for curve course (UV); complies for indicator; complies for test of sensitivity
• pH Range: 3.8 - 5.4, yellow to blue
• Visual Transition Interval: 3.8 - 5.4, yellow to blue (passes test)
• Empirical Formula (Hill Notation): C21H14Br4O5S

DETAILS

MP Biomedicals - 02152502

ACS Reagent Grade

MP Biomedicals - 02101119

Crystalline

MP Biomedicals - 05214335

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 17470

Application
for complexometry

Sigma Aldrich - 32742

General description
Visit our Titration Center to learn more.

Sigma Aldrich - 40-2015

Suitability
pH indicator

Sigma Aldrich - 114359

Packaging
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 - 02559

Application
ready-to-use spray and dip reagent for chromatography

Sigma Aldrich - B0381

包装
25 g in glass bottle

Sigma Aldrich - 40-1010

Suitability
for titration