2-[bis(4-hydroxyphenyl)methyl]benzoic acid

• ChemBase编号: 104495
• 分子式: C20H16O4
• 平均质量: 320.33864
• 单一同位素质量: 320.10485899
• SMILES: Oc1ccc(cc1)C(c1ccc(O)cc1)c1c(cccc1)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)C(c1ccccc1C(=O)O)c1ccc(cc1)O
• InChI: InChI=1S/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24)
• InChIKey: FFFPYJTVNSSLBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[bis(4-hydroxyphenyl)methyl]benzoic acid
• IUPAC传统名: phenolphthalin
• 别名: 2-[Bis(4-hydroxyphenyl)-methyl]benzoic acid; PHENOLPHTHALIN; 2-(Bis[4-hydroxyphenyl]methyl)benzoic acid; Phenolphthalin

登记号

• CAS号: 81-90-3
• EC号: 201-384-4
• MDL号: MFCD00036135
• PubChem SID: 24898992; 162092743
• PubChem CID: 66494

理论计算性质

• Acid pKa: 3.7062325
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.743502
• LogD (pH = 7.4): 1.231112
• Log P: 4.536315
• 摩尔折射率: 91.6568 cm^3
• 极化性: 34.80125 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 238°C

安全信息

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

产品相关信息

• 纯度: ≥92%; 95%
• Empirical Formula (Hill Notation): C20H16O4

详细说明

MP Biomedicals - 05217731

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156138

Purity: 95%

Sigma Aldrich - P8903

Linkage
Do not confuse with the indicator phenol-phthalein.