(4R)-2-hydroxy-5,5-dimethyl-4-phenyl-1,3,2$l^{5}-dioxaphosphinan-2-one hydrate

• ChemBase编号: 44818
• 分子式: C11H17O5P
• 平均质量: 260.223441
• 单一同位素质量: 260.08136027
• SMILES: P1(=O)(O[C@@H](C(CO1)(C)C)c1ccccc1)O.O
• Canonical SMILES: CC1(C)COP(=O)(O[C@@H]1c1ccccc1)O.O
• InChI: InChI=1S/C11H15O4P.H2O/c1-11(2)8-14-16(12,13)15-10(11)9-6-4-3-5-7-9;/h3-7,10H,8H2,1-2H3,(H,12,13);1H2/t10-;/m1./s1
• InChIKey: MHOPBMJZQKXMOE-HNCPQSOCSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-2-hydroxy-5,5-dimethyl-4-phenyl-1,3,2$l^{5}-dioxaphosphinan-2-one hydrate; (4R)-2-hydroxy-5,5-dimethyl-4-phenyl-1,3,2λ^5-dioxaphosphinan-2-one hydrate
• IUPAC传统名: (4R)-2-hydroxy-5,5-dimethyl-4-phenyl-1,3,2$l^{5}-dioxaphosphinan-2-one hydrate; (4R)-2-hydroxy-5,5-dimethyl-4-phenyl-1,3,2λ^5-dioxaphosphinan-2-one hydrate
• 别名: (R)-(-)-Phencyphos Hydrate; (R)-(-)-Phencyphos hydrate; (4R)-(-)-5,5-Dimethyl-4-phenyl-1,3,2-dioxaphosphinan-2-ol 2-oxide hydrate; (4R)-(-)-5,5-Dimethyl-2-hydroxy-4-phenyl-1,3,2-dioxaphosphinane 2-oxide hydrate

登记号

• CAS号: 953776-24-4
• MDL号: MFCD00150741
• PubChem SID: 162049581
• PubChem CID: 45933813

理论计算性质

• Acid pKa: 1.8521078
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.026313566
• LogD (pH = 7.4): 0.0040602377
• Log P: 2.3801677
• 摩尔折射率: 59.555 cm^3
• 极化性: 23.960382 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold
• TSCA收录: false

产品相关信息

• 纯度: >99%