2-[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-4,5-dihydro-1,3-oxazole

• ChemBase编号: 148103
• 分子式: C12H20N2O2
• 平均质量: 224.2994
• 单一同位素质量: 224.15247789
• SMILES: CC1(COC(=N1)CCC1=NC(CO1)(C)C)C
• Canonical SMILES: CC1(C)COC(=N1)CCC1=NC(CO1)(C)C
• InChI: InChI=1S/C12H20N2O2/c1-11(2)7-15-9(13-11)5-6-10-14-12(3,4)8-16-10/h5-8H2,1-4H3
• InChIKey: UFUAASKHUNQXBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-4,5-dihydro-1,3-oxazole
• IUPAC传统名: 2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-5H-1,3-oxazole
• 别名: 1,2-二(4,4-二甲基-2-噁唑并英-2-基)乙烷; 2,2′-(1,2-Ethanediyl)bis[4,5-dihydro-4,4-dimethyl]oxazole; 1,2-Bis(4,4-dimethyl-2-oxazolin-2-yl)ethane

登记号

• CAS号: 19896-18-5
• MDL号: MFCD00010586
• PubChem SID: 24856818; 162242280
• PubChem CID: 586469

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3446212
• LogD (pH = 7.4): 1.3510187
• Log P: 1.3511004
• 摩尔折射率: 61.6966 cm^3
• 极化性: 24.22139 Å^3
• 极化表面积: 43.18 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: 55-58 °C(lit.)

安全信息

• 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: 26-37/39
• 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

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C12H20N2O2

详细说明

Sigma Aldrich - 278483

包装
1, 5 g in glass bottle
Application
Reacts with copper dichloride1