2-benzoylbenzoic acid

• ChemBase编号: 110009
• 分子式: C14H10O3
• 平均质量: 226.2274
• 单一同位素质量: 226.06299418
• SMILES: OC(=O)c1ccccc1C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17)
• InChIKey: FGTYTUFKXYPTML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzoylbenzoic acid
• IUPAC传统名: 2-benzoylbenzoic acid
• 别名: 二苯甲酮-2-羧酸; 邻苯甲酰苯甲酸; 2-苯甲酰苯甲酸; Benzophenone-2-carboxylic acid; 2-Benzoylbenzoic acid; 2-benzoylbenzoic acid; o-BENZOYLBENZOIC ACID; 2-Carboxybenzophenone

登记号

• CAS号: 85-52-9
• EC号: 201-612-2
• MDL号: MFCD00002472
• Beilstein号: 1107841
• PubChem SID: 24891569; 24847895; 162095926
• PubChem CID: 6813

理论计算性质

• Acid pKa: 3.470825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0704769
• LogD (pH = 7.4): -0.29371315
• Log P: 3.0901818
• 摩尔折射率: 63.8897 cm^3
• 极化性: 24.298689 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 126-129 °C; 126-129 °C(lit.); 127-130°C
• 沸点: 257°C; 257-265 °C(lit.)

安全信息

• RTECS编号: DG3600000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280G-P305+P351+P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (T); 95+%; 98%; 98+%
• 级别: purum
• 燃烧残渣: ~0.5%
• 线性分子式: C6H5COC6H4CO2H

详细说明

MP Biomedicals - 05213371

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B12385

包装
25, 500 g in poly bottle

参考文献

• Primary and secondary alcohols can be protected as photolabile 2-benzoylbenzoate esters. Esterification can be accomplished in the presence of DCC/DMAP, and the ester is cleaved by photolysis in the presence of a reducing agent such as isopropanol or an amine, in which case the by-product is 3-phenylphthalide. The method has also been applied to the protection of thiols: J. Org. Chem., 61, 9455 (1996).