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编号: 105915
• 分子式: C21H13Br4NaO5S
• 平均质量: 719.99569
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 溴甲酚绿钠盐; Bromocresol Green, water soluble; Bromocresol Green sodium salt; 3',3'',5',5''-Tetrabromo-m-Cresol-sulphon-phthalein, Sodium Salt; BROMOCRESOL GREEN SODIUM SALT

登记号

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

理论计算性质

• Acid pKa: -2.5632493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3046217
• LogD (pH = 7.4): 3.3072186
• Log P: 6.738502
• 摩尔折射率: 145.3504 cm^3
• 极化性: 51.880943 Å^3
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Liquid
• 熔点: 230°C (decomposes); ca 230°C dec.

安全信息

• 保存条件: Room Temperature (15-30°C)
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: R:36/37/38
• 安全公开号: S:20-25-26-37/39
• TSCA收录: 是

产品相关信息

• 纯度: 0.04% w/v aq. soln.

详细说明

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.