4-{2-[4-hydroxy(1,2,3,4,5,6-13C6)phenyl]propan-2-yl}(1,2,3,4,5,6-13C6)phenol

• ChemBase编号: 136258
• 分子式: C15H16O2
• 平均质量: 240.19819806
• 单一同位素质量: 240.15528781
• SMILES: CC(C)([13c]1[13cH][13cH][13c]([13cH][13cH]1)O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)O
• Canonical SMILES: CC([13c]1[13cH][13cH][13c]([13cH][13cH]1)O)([13c]1[13cH][13cH][13c]([13cH][13cH]1)O)C
• InChI: InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3/i3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1
• InChIKey: IISBACLAFKSPIT-ZGFLEIAISA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]propan-2-yl}(1,2,3,4,5,6-^1^3C₆)phenol
• IUPAC传统名: 4-{2-[4-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]propan-2-yl}(1,2,3,4,5,6-^1^3C₆)phenol
• 别名: 2,2-双(4-羟基苯基-13C6)丙烷; 4,4′-异亚丙基联苯酚-13C12; 双酚 A (环-13C12); 2,2-Bis(4-hydroxyphenyl-13C6)propane; 4,4′-Isopropylidenediphenol-13C12; Bisphenol A-(rings-13C12); 4,4'-(1-Methylethylidene)bisphenol-13C12; 2,2-Bis(4-hydroxyphenyl)propane-13C12; (4,4'-Dihydroxydiphenyl)dimethylmethane-13C12; 4,4'-Isopropylidenediphenol-13C12; Bisphenol A-13C12

登记号

• CAS号: 263261-65-0
• MDL号: MFCD01076497
• PubChem SID: 162230529
• PubChem CID: 46780840

理论计算性质

• Acid pKa: 9.779356
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.044953
• LogD (pH = 7.4): 4.0431747
• Log P: 4.0449753
• 摩尔折射率: 79.2751 cm^3
• 极化性: 26.588566 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Light Beige Solid
• 熔点: 145-147°C; 158-159 °C(lit.)
• 质量偏移: M+12

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 37-41-43-62
• 安全公开号: 26-36/37/39-46
• GHS危险品标识: GHS05; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H317-H318-H335-H361
• GHS警示性声明: P261-P280-P305 + P351 + P338

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 240.08 by atom % calculation
• 线性分子式: (CH3)2C(13C6H4OH)2

详细说明

Sigma Aldrich - 720186

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - B519498

Labelled Bisphenol A (B519495). A monomer used for policarbonate and epoxy resins; exhibits estrogenic activity.

参考文献

• Krishnan, A.V., et al.: Endocrinology, 132, 2279 (1993)
• Steinmetz, R., et al.: Trends Endocrinol. Metab., 9, 124 (1993)
• Petersen, H., et al.: Eur. Food Res. Technol., 216, 355 (1993)