4-(chloromethyl)-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 33702
• 分子式: C6H8ClNO
• 平均质量: 145.58682
• 单一同位素质量: 145.02944156
• SMILES: c1(c(onc1C)C)CCl
• Canonical SMILES: ClCc1c(C)noc1C
• InChI: InChI=1S/C6H8ClNO/c1-4-6(3-7)5(2)9-8-4/h3H2,1-2H3
• InChIKey: NIFAUKBQIAURIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole
• 别名: 4-氯甲基-3,5-二甲基异噁唑; 4-(Chloromethyl)-3,5-dimethylsioxazole; 4-Chloromethyl-3,5-dimethylisoxazole; 4-(Chloromethyl)-3,5-dimethylisoxazole; 4-Chloromethyl-3,5-dimethyl-isoxazole

登记号

• CAS号: 19788-37-5
• EC号: 243-312-4
• MDL号: MFCD00003154
• Beilstein号: 110780
• PubChem SID: 160997009; 24854862
• PubChem CID: 88246

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.2559222
• LogD (pH = 7.4): 1.2559643
• Log P: 1.2559648
• 摩尔折射率: 37.1081 cm^3
• 极化性: 13.564794 Å^3
• 极化表面积: 26.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 87-88 °C/8 mmHg(lit.); 88-90°C/7mm; 88-90°C/7mm
• 闪点: 204.8 °F; 95°C; 95°C(203°F); 96 °C
• 密度: 1.167; 1.173 g/mL at 25 °C(lit.)
• 折射率: 1.4870; n20/D 1.486(lit.)
• 分配系数: 1.508

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38; 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-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
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H8ClNO

详细说明

Sigma Aldrich - 247316

包装
1, 5 g in glass bottle

参考文献

• Annulation reagent: Pure Appl. Chem., 9, 131 (1964); J. Am. Chem. Soc., 89, 5459 (1967). Reviews: Synthesis, 777 (1976); Tetrahedron, 32, 3 (1976).
• For similar annulations using higher homologues: Org. Synth. Coll., 6, 781 (1988).
• Review of the synthetic reactions of isoxazoles: Heterocycles, 12, 1343 (1979).