2-methyl-4,5-dihydro-1,3-thiazole

• ChemBase编号: 139607
• 分子式: C4H7NS
• 平均质量: 101.17008
• 单一同位素质量: 101.02992023
• SMILES: CC1=NCCS1
• Canonical SMILES: CC1=NCCS1
• InChI: InChI=1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3
• InChIKey: JUIQOABNSLTJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4,5-dihydro-1,3-thiazole
• IUPAC传统名: 2-methyl-4,5-dihydro-1,3-thiazole
• 别名: 2-甲基-2-噻唑啉; 2-甲基噻唑啉; 2-Methyl-2-thiazoline; 4,5-Dihydro-2-methylthiazole

登记号

• CAS号: 2346-00-1
• EC号: 219-071-6
• MDL号: MFCD00005314
• Beilstein号: 104274
• PubChem SID: 24902077; 162233855; 24897243
• PubChem CID: 16867
• Flavis Number: 15.086

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.4488175E-4
• LogD (pH = 7.4): 0.47133288
• Log P: 0.48230505
• 摩尔折射率: 28.8965 cm^3
• 极化性: 11.178851 Å^3
• 极化表面积: 12.36 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

• 外观: colorless
• 熔点: -101.0 °C(lit.); -101°C
• 沸点: 144.0-145.0 °C(lit.); 144-145 °F; 144-145°C
• 闪点: 37 °C; 37°C(98°F); 98.6 °F
• 密度: 1.067 g/mL at 25 °C; 1.067 g/mL at 25 °C(lit.); 1.072
• 折射率: 1.5200; n20/D 1.520(lit.)
• 感官: musty; meaty; sulfurous

安全信息

• RTECS编号: XJ4261470
• 联合国危险货物编号: 1993; UN1993
• 德国WGK号: 2
• 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
• TSCA收录: 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: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C4H7NS

详细说明

Sigma Aldrich - W518123

包装
1 sample in glass bottle

Sigma Aldrich - M83406

Application
用于醛合成的 Meyers 试剂。
包装
25 g in glass bottle

参考文献

• Acetaldehyde anion synthon, by metallation at the methyl group. ɑ-Mono-, di- and trisubstituted aldehydes can be prepared by successive lithiation and alkylation steps. The anion also reacts, e.g.with carbonyl groups to give precursors of ?-hydroxy aldehydes. The thiazoline residue can be removed by reduction with Al amalgam and treatment with HgCl₂: J. Org. Chem., 40, 2021, 2025 (1975). Compare Thiazole, L09970, 2-Bromothiazole, A14838, and 2-(Trimethylsilyl)thiazole, B21903.