3,3-bis(4-hydroxy-3-methylphenyl)-1,3-dihydro-2-benzofuran-1-one

• ChemBase编号: 103132
• 分子式: C22H18O4
• 平均质量: 346.37592
• 单一同位素质量: 346.12050906
• SMILES: Cc1c(O)ccc(c1)C1(OC(=O)c2c1cccc2)c1cc(C)c(O)cc1
• Canonical SMILES: O=C1OC(c2c1cccc2)(c1ccc(c(c1)C)O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3
• InChIKey: CPBJMKMKNCRKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-bis(4-hydroxy-3-methylphenyl)-1,3-dihydro-2-benzofuran-1-one
• IUPAC传统名: 3,3-bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1-one
• 别名: 邻甲酚酞; 邻甲苯酚酞; o-Cresolphthalein; 3,3'-Dimethylphenolphthalein; o-CRESOLPHTHALEIN

登记号

• CAS号: 596-27-0
• EC号: 209-881-8
• MDL号: MFCD00005912
• Beilstein号: 310554
• 默克索引号: 142576
• PubChem SID: 162090621; 24893078
• PubChem CID: 68995

理论计算性质

• Acid pKa: 9.518768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.3801026
• LogD (pH = 7.4): 5.376865
• Log P: 5.380144
• 摩尔折射率: 101.1197 cm^3
• 极化性: 37.92214 Å^3
• 极化表面积: 66.76 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

• 熔点: 219-221 °C(lit.); 223-225 °C (433-437 °F); 223-225°C; 223-225°C
• 蒸汽压: Not available. Probably near zero.
• 紫外吸收波长: λmax 381 nm (2nd); λmax 566 nm

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: SM8390000
• 德国WGK号: 3
• 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

• 级别: indicator; indicator grade
• 适用性: passes test for change; passes test for sensitivity
• pH范围: 8.2 - 9.8, colorless to red
• Empirical Formula (Hill Notation): C22H18O4

详细说明

MP Biomedicals - 02150722

Indicator Grade

MP Biomedicals - 05207939

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C85778

包装
10 g in glass bottle