(4S)-2-hydroxy-4-(2-methoxyphenyl)-5,5-dimethyl-1,3,2λ5-dioxaphosphinan-2-one

• ChemBase编号: 44817
• 分子式: C12H17O5P
• 平均质量: 272.234141
• 单一同位素质量: 272.08136027
• SMILES: P1(=O)(O[C@H](c2c(OC)cccc2)C(CO1)(C)C)O
• Canonical SMILES: COc1ccccc1[C@H]1OP(=O)(O)OCC1(C)C
• InChI: InChI=1S/C12H17O5P/c1-12(2)8-16-18(13,14)17-11(12)9-6-4-5-7-10(9)15-3/h4-7,11H,8H2,1-3H3,(H,13,14)/t11-/m1/s1
• InChIKey: HNFXKRNIAWHFJN-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-2-hydroxy-4-(2-methoxyphenyl)-5,5-dimethyl-1,3,2λ^5-dioxaphosphinan-2-one; (4S)-2-hydroxy-4-(2-methoxyphenyl)-5,5-dimethyl-1,3,2$l^{5}-dioxaphosphinan-2-one
• IUPAC传统名: (4S)-2-hydroxy-4-(2-methoxyphenyl)-5,5-dimethyl-1,3,2λ^5-dioxaphosphinan-2-one; (4S)-2-hydroxy-4-(2-methoxyphenyl)-5,5-dimethyl-1,3,2$l^{5}-dioxaphosphinan-2-one
• 别名: (S)-(-)-2-羟基-4-(2-甲氧苯基)-5,5-二甲基-1,3,2-二噁磷己环 2-氧化物; (S)-(-)-2-Hydroxy-4-(2-methoxyphenyl)-5,5-dimethyl-1,3,2-dioxaphosphorinane 2-oxide; (S)-(-)-Anicyphos; (s)-(-)-Anicyphos; (4S)-(-)-5,5-Dimethyl-4-(2-methoxyphenyl)-1,3,2-dioxaphosphinan-2-ol 2-oxide; (4S)-(-)-5,5-Dimethyl-2-hydroxy-4-(2-methoxyphenyl)-1,3,2-dioxaphosphinane 2-oxide

登记号

• CAS号: 98674-83-0; 98674-82-9
• MDL号: MFCD00190173
• PubChem SID: 24870173; 162049580
• PubChem CID: 16213083

理论计算性质

• 极化性: 26.510054 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 1.8512338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13140187
• LogD (pH = 7.4): -0.15361162
• Log P: 2.2224965
• 摩尔折射率: 66.0182 cm^3

分子性质

理化性质

• 熔点: 194-196 °C(lit.)
• 比旋光度: [α]22/D -59°, c = 1 in methanol

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: false
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: >99%; 97%
• Empirical Formula (Hill Notation): C12H17O5P

详细说明

Sigma Aldrich - 464384

包装
1 g in glass bottle
250 mg in glass bottle
Application
用于拆分胺、氨基酸和氨基醇的手性磷酸。1,2,3