N-methyl-N-phenylformamide

• ChemBase编号: 148783
• 分子式: C8H9NO
• 平均质量: 135.16316
• 单一同位素质量: 135.06841391
• SMILES: CN(C=O)c1ccccc1
• Canonical SMILES: O=CN(c1ccccc1)C
• InChI: InChI=1S/C8H9NO/c1-9(7-10)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: JIKUXBYRTXDNIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-phenylformamide
• IUPAC传统名: N-methylformanilide
• 别名: N-甲酰-N-甲基苯胺; N-苯基-N-甲基甲酰胺; N-甲基甲酰苯胺; N-Methylformanilide; methyl(phenyl)formamide; N-Formyl-N-methylaniline; N-Methyl-N-phenylformamide; N-Methylformanilide

登记号

• CAS号: 93-61-8
• EC号: 202-262-3
• MDL号: MFCD00003283
• Beilstein号: 636496
• PubChem SID: 24885017; 24896936; 162242958
• PubChem CID: 66737

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.0263236
• LogD (pH = 7.4): 1.0263236
• Log P: 1.0263236
• 摩尔折射率: 39.5464 cm^3
• 极化性: 15.206059 Å^3
• 极化表面积: 20.31 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

• 熔点: 8 - 13°C; 8-13 °C(lit.); 9-13°C
• 沸点: 242-244°C; 243-244 °C(lit.)
• 闪点: 126°C(258°F); 127 °C; 260.6 °F
• 密度: 1.095; 1.095 g/mL at 25 °C(lit.)
• 折射率: 1.5610; n20/D 1.561; n20/D 1.561(lit.)
• 疏水性(logP): 1.081

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-43; 36/37/38
• 安全公开号: 26-37; 36/37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H317; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• 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: ≥97.0% (GC); 95%; 97%; 98%; 99%
• 级别: technical
• 线性分子式: HCON(CH3)C6H5

详细说明

Sigma Aldrich - M46802

包装
5, 100, 500 g in glass bottle

参考文献

• Has also been used for the conversion of aryllithiums to aldehydes: J. Chem. Soc. (C), 1700 (1969).
• Component of Vilsmeier's original reagent for the formylation of reactive aromatics via the iminium salts: Ber., 60, 119 (1927); much used in earlier work, where N,N-Dimethylformamide, A13547, is often now preferred due to lower cost, greater thermal stability of the iminium salt and easier separation of the by-products (water-soluble in the case of DMF). The N-methylformanilide reagent is still occasionally preferred because of its higher electrophilic potential, although this may be partially offset by its greater steric demand. For examples of its use, see: Org. Synth. Coll., 3, 96 (1955); 4, 915 (1963). Review: Adv. Org. Chem., 9, 225 (1976). Monograph: Synthesis Using Vilsmeier Reagents, C. M. Marson, P. R. Giles, CRC Press, Boca Raton, FL (1994).