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

• ChemBase编号: 89669
• 分子式: C21H14Br4O5S
• 平均质量: 698.01386
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: bromocresol green
• 别名: 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; 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

登记号

• CAS号: 76-60-8
• EC号: 200-972-8; 200-661-7
• MDL号: MFCD00005874
• Beilstein号: 372527
• 默克索引号: 141386
• PubChem SID: 162076532; 24845317; 24891515; 24859659; 24850354; 24847166
• PubChem CID: 6451
• CHEMBL: 145704
• Chemspider ID: 6209
• 维基百科标题: Bromocresol_green

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 8.174579
• LogD (pH = 7.4): 6.9485455
• Log P: 8.210546
• 摩尔折射率: 134.6904 cm^3
• 极化性: 52.033035 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false
• Acid pKa: 6.5694385

分子性质

理化性质

• 外观: powder
• 熔点: 218-219 °C (424-426 °F); 225 °C (435 °F) (decomposes); 225 °C (dec.)(lit.); 225(dec)°C; ca 225°C dec.
• 闪点: 12 °C; 53.6 °F
• 密度: 0.79 g/mL at 20 °C
• 蒸汽压: Zero
• 紫外吸收波长: λmax 423 nm
• pH值: 3.8-5.4

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: SJ7456000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1219
• 德国WGK号: 2; 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-36-67
• 安全公开号: 7-16-24/25-26
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H319-H336
• GHS警示性声明: P210-P261-P305 + P351 + P338
• 个人保护装置: 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

产品相关信息

• 级别: ACS; ACS reagent; for microscopy (Bot., Hist., Vit.); indicator; indicator (pH 3.8-5.4); JIS special grade; Reag. Ph. Eur.; REAGENT
• 主要成分: Dye content, 95%
• 适用性: complies for change range; complies for curve course (UV); complies for indicator; complies for test of sensitivity
• pH范围: 3.8 - 5.4, yellow to blue
• 变色范围: 3.8 - 5.4, yellow to blue (passes test)
• Empirical Formula (Hill Notation): C21H14Br4O5S

详细说明

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
请访问 滴定中心 了解更多信息。

Sigma Aldrich - 40-2015

Suitability
pH indicator

Sigma Aldrich - 114359

包装
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
即用型色谱喷雾和显色剂

Sigma Aldrich - B0381

包装
25 g in glass bottle

Sigma Aldrich - 40-1010

Suitability
for titration