3,3-bis(4-hydroxy-2-methylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione

• ChemBase编号: 102595
• 分子式: C21H18O5S
• 平均质量: 382.42962
• 单一同位素质量: 382.08749468
• SMILES: Cc1c(ccc(O)c1)C1(OS(=O)(=O)c2c1cccc2)c1c(C)cc(O)cc1
• Canonical SMILES: Oc1ccc(c(c1)C)C1(OS(=O)(=O)c2c1cccc2)c1ccc(cc1C)O
• InChI: InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3
• InChIKey: OLQIKGSZDTXODA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-bis(4-hydroxy-2-methylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione; 3,3-bis(4-hydroxy-2-methylphenyl)-3H-2,1λ^6-benzoxathiole-1,1-dione
• IUPAC传统名: 3,3-bis(4-hydroxy-2-methylphenyl)-2,1$l^{6}-benzoxathiole-1,1-dione; 3,3-bis(4-hydroxy-2-methylphenyl)-2,1λ^6-benzoxathiole-1,1-dione
• 别名: 间甲酚紫; m-Cresol Purple; m-Cresolsulfonphthalein; m-CRESOL PURPLE FREE ACID; 3,3-Bis(4-hydroxy-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide; m-Cresolsulfonephthalein; m-CRESOL PURPLE; m-Cresolsulfonphthalein sodium salt; m-CRESOL PURPLE SODIUM SALT; m-Cresol Purple

登记号

• CAS号: 2303-01-7; 62625-31-4
• EC号: 218-960-6; 263-656-9
• MDL号: MFCD00005871
• Beilstein号: 350314
• 默克索引号: 142577
• PubChem SID: 24888455; 162090197
• PubChem CID: 73030

理论计算性质

• Acid pKa: 9.283465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.1354637
• LogD (pH = 7.4): 5.129906
• Log P: 5.135535
• 摩尔折射率: 104.1992 cm^3
• 极化性: 40.17226 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

分子性质

理化性质

• 蒸汽压: Zero
• 紫外吸收波长: λmax 371 nm (2nd); λmax 579 nm

安全信息

• 保存条件: Room Temperature (15-30°C)
• 德国WGK号: 3
• 安全公开号: 22
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95+%; Dye Content ~90%
• 级别: indicator grade; JIS special grade
• 主要成分: Dye content, 90%
• 适用pH范围: 1.2 - 2.8, red to yellow (acid); 7.4 - 9.0, yellow to violet (alkaline)
• Empirical Formula (Hill Notation): C21H18O5S

详细说明

MP Biomedicals - 02102274

Free Acid
Indicator:
pH 1.2 (red)-pH 2.8 (yellow)
pH 7.4 (yellow)-pH 9.0 (purple)
Dye Content: ~ 90%

MP Biomedicals - 05213934

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150724

Sodium Salt
Water Soluble
Dye Content: ~ 90%

Sigma Aldrich - 857890

包装
1, 5, 10 g in glass bottle