N,N-diethyl-3-methylbenzamide

• ChemBase编号: 107238
• 分子式: C12H17NO
• 平均质量: 191.26948
• 单一同位素质量: 191.13101417
• SMILES: CCN(CC)C(=O)c1cccc(C)c1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)C)CC
• InChI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
• InChIKey: MMOXZBCLCQITDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-methylbenzamide
• IUPAC传统名: DETA
• 别名: N,N-二乙基-间甲苯酰胺; 间甲苯酸二乙胺; N,N-二乙基-3-甲基苯甲酰胺; N,N-二乙基间甲苯酰胺; N,N-二乙基间甲苯酰胺; N,N-Diethyl-3-methylbenzamide; DEET; N,N-Diethyl-m-toluamide; m-Toluic acid diethylamide; N,N-Diethyl-3-methylbenzamide; N,N-DIETHYL-m-TOLUAMIDE; N,N-Diethyl-m-toluamide; DEET; DEET; N,N-Diethyl-m-toluamide; 250MG - N,N-Diethyl-m-toluamide; N,N-Diethyl-3-methylbenzamide; 3-Methyl-N,N-diethylbenzamide; M-Det; m-DETA; m-Delphene; ENT 22542; Dieltamid; Flypel; Metadelphene

登记号

• CAS号: 134-62-3
• EC号: 205-149-7
• MDL号: MFCD00009046
• Beilstein号: 2046711
• 默克索引号: 142856
• PubChem SID: 162093365; 24859526; 24867898; 24893319; 24899307; 24862517
• PubChem CID: 4284
• ATC码: QP53GX01
• CHEMBL: 1453317
• Chemspider ID: 4133
• KEGG ID: D02379
• 美国药典/FDA物质标识码: FB0C1XZV4Y
• 维基百科标题: DEET

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.4982753
• LogD (pH = 7.4): 2.4982755
• Log P: 2.4982755
• 摩尔折射率: 59.4682 cm^3
• 极化性: 22.294565 Å^3
• 极化表面积: 20.31 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

• 溶解度: Chloroform; DMSO
• 外观: Colorless Liquid
• 熔点: -45°C
• 沸点: 110-112°C/1mm; 111 °C/1 mmHg; 160 °C/19 mmHg(lit.); 288-292 °C
• 闪点: 145°C(293°F); 203 °F; 95 °C
• 密度: 0.997; 0.998 g/mL; 0.998 g/mL at 20 °C(lit.)
• 折射率: 1.5230; n20/D 1.523; n20/D 1.523(lit.)
• 蒸汽压: <0.01 mmHg ( 25 °C)
• 蒸汽密度: 6.7 (vs air)

安全信息

• 保存条件: Refrigerator
• RTECS编号: XS3675000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-36/38-52/53; R:22-36/38; R23 R24 R25
• 安全公开号: 61
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H412
• GHS警示性声明: P273-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-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

产品相关信息

• 纯度: ≥95.0% (GC); 97%
• 级别: analytical standard; PESTANAL®, analytical standard; purum
• 包装: ampule of 250 mg
• 线性分子式: CH3C6H4CON(C2H5)2
• Empirical Formula (Hill Notation): C12H17NO

详细说明

MP Biomedicals - 05203013

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D100951

包装
100, 500 g in glass bottle
2 kg in glass bottle

Sigma Aldrich - 36542

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - D228500

Insect repellent.

参考文献

• Gilbert, I.H., et al.: J. Econ. Entomol., 48, 741 (1955)
• Ambrose, A.M., et al.: Toxicol. Appl. Pharmacol., 1, 97 (1955)
• Blomquist, L., Acta Pharmacol. Toxicol., 41, 235 (1955)
• Yeung, J.M., et al.: Drug Metab. Dispos., 16, 600 (1955)