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编号: 103082
• 分子式: C27H27Br2NaO5S
• 平均质量: 646.36305
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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; 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

登记号

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

理论计算性质

• Acid pKa: -1.9593804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.4109087
• LogD (pH = 7.4): 5.343449
• Log P: 7.7882366
• 摩尔折射率: 157.8158 cm^3
• 极化性: 56.67292 Å^3
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: : clarity passes test; H2O: soluble
• 外观: Liquid; powder
• 熔点: 200-202°C
• 密度: 0.99 g/mL at 25 °C(lit.)
• 紫外吸收波长: λmax 392 nm; λmax 615 nm

安全信息

• 保存条件: Room Temperature (15-30°C); Room Temperature (15-30°C), Desiccate
• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US); Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 0.04% w/v aq. soln.
• 浓度: 0.04 wt. % in H2O
• 级别: ACS; ACS reagent; for microscopy (Bot., Hist., Vit.); indicator; indicator (pH 6.0-7.6); REAGENT
• 适用性: passes test for change range; passes test for clarity of solution; passes test for suitability as indicator
• 燃烧残渣: ≤23% (as SO4)
• 干燥失重: ≤5% loss on drying, 110°C
• pH范围: 6.0 - 7.6, yellow to blue
• 变色范围: 6.0 - 7.6; 6.0 - 7.6, yellow to blue
• Empirical Formula (Hill Notation): C27H27Br2NaO5S

详细说明

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

包装
100 mL in glass bottle

Sigma Aldrich - 114421

包装
5, 25 g in glass bottle

Sigma Aldrich - B8630

包装
10, 25 g in glass bottle

参考文献

• Acid-base indicator: pH 6.0 - 7.6.