3,5-dimethyl-1,2-oxazole

• ChemBase编号: 68710
• 分子式: C5H7NO
• 平均质量: 97.11518
• 单一同位素质量: 97.05276385
• SMILES: o1nc(cc1C)C
• Canonical SMILES: Cc1onc(c1)C
• InChI: InChI=1S/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3
• InChIKey: FICAQKBMCKEFDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1,2-oxazole
• IUPAC传统名: isoxazole, 3,5-dimethyl-
• 别名: 3,5-二甲基异噁唑; 3,5-二甲基异恶唑; 3,5-DIMETHYLISOOXAZOLE; 3,5-Dimethylisoxazole; Dimexazol; 3,5-Dimethylisoxazole

登记号

• CAS号: 300-87-8
• EC号: 206-100-2
• MDL号: MFCD00003156
• Beilstein号: 3935337; 106324
• PubChem SID: 24893511; 162034440; 24887497
• PubChem CID: 9312

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.6686474
• LogD (pH = 7.4): 0.66872174
• Log P: 0.6687227
• 摩尔折射率: 27.2412 cm^3
• 极化性: 9.851429 Å^3
• 极化表面积: 26.03 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -14°C
• 沸点: 142-144 °C(lit.); 142-144°C
• 闪点: 31 °C; 31°C(87°F); 87.8 °F
• 密度: 0.99 g/mL at 25 °C(lit.); 0.992
• 折射率: 1.4415; n20/D 1.442(lit.)

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: NY2774200
• 联合国危险货物编号: 1993; UN1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10
• 安全公开号: 16; 60
• TSCA收录: false; 是
• GHS危险品标识: GHS02
• GHS警示词: Warning
• GHS危险声明: H226
• GHS警示性声明: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

产品相关信息

• 纯度: ≥98.0% (GC); 95+%; 97%; 98%; 99%
• 级别: produced by Wacker
• Empirical Formula (Hill Notation): C5H7NO

详细说明

MP Biomedicals - 05204062

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D167509

包装
25 mL in glass bottle

参考文献

• Lithiation occurs first at the 5-methyl group. Subsequent reaction with electrophiles can be followed by further lithiation of the 3-methyl, providing a route to substituted isoxazoles, and also to 1,3-diketones by acid hydrolysis or ?-aminoketones by hydrogenolysis: Tetrahedron Lett., 22, 3699 (1981):
  
• Review: Reaction of 3,5-dimethylisoxazole with some electrophiles: Heterocycles, 6, 805 (1977).