sodium 2-{[(1Z)-3,5-dibromo-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene](3,5-dibromo-4-hydroxy-2-methylphenyl)methyl}benzene-1-sulfonate

• ChemBase ID: 105915
• Molecular Formular: C21H13Br4NaO5S
• Molecular Mass: 719.99569
• Monoisotopic Mass: 715.7114868
• SMILES: [Na+].Cc1c(Br)c(O)c(Br)cc1/C(=C/1\C=C(Br)C(=O)C(=C1C)Br)/c1ccccc1S(=O)(=O)[O-]
• Canonical SMILES: BrC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])\c2cc(Br)c(c(c2C)Br)O)/C(=C(C1=O)Br)C.[Na+]
• InChI: InChI=1S/C21H14Br4O5S.Na/c1-9-12(7-14(22)20(26)18(9)24)17(11-5-3-4-6-16(11)31(28,29)30)13-8-15(23)21(27)19(25)10(13)2;/h3-8,26H,1-2H3,(H,28,29,30);/q;+1/p-1
• InChIKey: PZBRPDUUWGYUTE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{[(1Z)-3,5-dibromo-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene](3,5-dibromo-4-hydroxy-2-methylphenyl)methyl}benzene-1-sulfonate; sodium 2-[(3,5-dibromo-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(3,5-dibromo-4-hydroxy-2-methylphenyl)methyl]benzene-1-sulfonate
• IUPAC Traditional name: sodium 2-[(3,5-dibromo-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(3,5-dibromo-4-hydroxy-2-methylphenyl)methyl]benzenesulfonate; sodium 2-{[(1Z)-3,5-dibromo-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene](3,5-dibromo-4-hydroxy-2-methylphenyl)methyl}benzenesulfonate; potassium 2-[(3,5-dibromo-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(3,5-dibromo-4-hydroxy-2-methylphenyl)methyl]benzenesulfonate
• Synonyms: Bromocresol Green, water soluble; Bromocresol Green sodium salt; 3',3'',5',5''-Tetrabromo-m-Cresol-sulphon-phthalein, Sodium Salt; BROMOCRESOL GREEN SODIUM SALT; 溴甲酚绿钠盐

Database IDs

• CAS Number: 62625-32-5
• EC Number: 263-657-4
• MDL Number: MFCD00148898
• PubChem SID: 162092681
• PubChem CID: 23690256

CALCULATED PROPERTIES

• Acid pKa: -2.5632493
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3046217
• LogD (pH = 7.4): 3.3072186
• Log P: 6.738502
• Molar Refractivity: 145.3504 cm^3
• Polarizability: 51.880943 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: 230°C (decomposes); ca 230°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: 是

Product Information

• Purity: 0.04% w/v aq. soln.

DETAILS

MP Biomedicals - 04806346

Sodium Salt
Water soluble tracking dye for DNA agarose electrophoresis.

MP Biomedicals - 04806348

Sodium Salt
Water soluble tracking dye for DNA agarose electrophoresis.

MP Biomedicals - 02195079

Sodium Salt
Crystalline
Water soluble.