sodium 2-{[(1Z)-3-bromo-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene][3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]methyl}benzene-1-sulfonate

• ChemBase ID: 103082
• Molecular Formular: C27H27Br2NaO5S
• Molecular Mass: 646.36305
• Monoisotopic Mass: 643.98436325
• SMILES: [Na+].CC(C)c1cc(c(C)c(Br)c1O)/C(=C/1\C=C(C(C)C)C(=O)C(=C1C)Br)/c1c(cccc1)S(=O)(=O)[O-]
• Canonical SMILES: BrC1=C(C)/C(=C(\c2ccccc2S(=O)(=O)[O-])/c2cc(C(C)C)c(c(c2C)Br)O)/C=C(C1=O)C(C)C.[Na+]
• InChI: InChI=1S/C27H28Br2O5S.Na/c1-13(2)18-11-20(15(5)24(28)26(18)30)23(17-9-7-8-10-22(17)35(32,33)34)21-12-19(14(3)4)27(31)25(29)16(21)6;/h7-14,30H,1-6H3,(H,32,33,34);/q;+1/p-1
• InChIKey: NMKFVGALBGZKGW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{[(1Z)-3-bromo-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene][3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]methyl}benzene-1-sulfonate; sodium 2-{[3-bromo-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene][3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]methyl}benzene-1-sulfonate
• IUPAC Traditional name: sodium 2-[(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)[(1Z)-3-bromo-5-isopropyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate; sodium 2-[(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)(3-bromo-5-isopropyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate; potassium 2-[(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)(3-bromo-5-isopropyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• Synonyms: Bromothymol Blue, water soluble; Bromthymol Blue sodium salt; Bromothymol Blue sodium salt solution; 3′,3′′-dibromothymolsulfonephthalein sodium salt; Bromothymol Blue sodium salt; BROMOTHYMOL BLUE, ACS; 3',3''-dibromothymolsulfonephthalein sodium salt; BROMOTHYMOL BLUE SODIUM SALT; 溴百里酚蓝钠盐; 溴百里酚蓝 钠盐 溶液; 3′,3′′-二溴麝香草酚磺酰酞 钠盐; 溴百里酚蓝 钠盐

Database IDs

• CAS Number: 34722-90-2
• EC Number: 252-169-7; 231-791-2
• MDL Number: MFCD00077263
• Beilstein Number: 6887926
• PubChem SID: 24859144; 162090652; 24851127; 24892083; 24847172
• PubChem CID: 6286755

CALCULATED PROPERTIES

• Acid pKa: -1.9593804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.4109087
• LogD (pH = 7.4): 5.343449
• Log P: 7.7882366
• Molar Refractivity: 157.8158 cm^3
• Polarizability: 56.67292 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: : clarity passes test; H2O: soluble
• Apperance: Liquid; powder
• Melting Point: 200-202°C
• Density: 0.99 g/mL at 25 °C(lit.)
• Absorption Wavelength: λmax 392 nm; λmax 615 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C); Room Temperature (15-30°C), Desiccate
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US); Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 0.04% w/v aq. soln.
• Concentration: 0.04 wt. % in H2O
• Grade: ACS; ACS reagent; for microscopy (Bot., Hist., Vit.); indicator; indicator (pH 6.0-7.6); REAGENT
• Suitability: passes test for change range; passes test for clarity of solution; passes test for suitability as indicator
• Ignition Residue: ≤23% (as SO4)
• Loss on Drying: ≤5% loss on drying, 110°C
• pH Range: 6.0 - 7.6, yellow to blue
• Visual Transition Interval: 6.0 - 7.6; 6.0 - 7.6, yellow to blue
• Empirical Formula (Hill Notation): C27H27Br2NaO5S

DETAILS

MP Biomedicals - 02152504

Sodium Salt
ACS Reagent Grade

MP Biomedicals - 02150524

Sodium Salt
Water Soluble Form

Sigma Aldrich - 18470

Application
A modified bromothymol blue preparation has been described for staining and detection of phospholipids.1

Sigma Aldrich - 318752

Packaging
100 mL in glass bottle

Sigma Aldrich - 114421

Packaging
5, 25 g in glass bottle

Sigma Aldrich - B8630

Packaging
10, 25 g in glass bottle

REFERENCES

• Acid-base indicator: pH 6.0 - 7.6.