2-(4-methoxyphenyl)acetonitrile

• ChemBase编号: 69800
• 分子式: C9H9NO
• 平均质量: 147.17386
• 单一同位素质量: 147.06841391
• SMILES: C(#N)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC#N
• InChI: InChI=1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
• InChIKey: PACGLQCRGWFBJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)acetonitrile
• IUPAC传统名: 2-(4-methoxyphenyl)acetonitrile
• 别名: 4-甲氧基苯乙腈; 对甲氧基苯乙腈; 4-甲氧基苯乙腈; ANISYL CYANIDE; 4-(Cyanomethyl)anisole; 4-Methoxybenzyl cyanide; 4-Methoxybenzyl cyanide; 4-Methoxyphenylacetonitrile; 4-Methoxyphenylacetonitrile; 4-Methoxybenzeneacetonitrile; (p-Methoxyphenyl)acetonitrile; 2-(4-Methoxyphenyl)acetonitrile; NSC 96; PAI 106; p-Anisylacetonitrile; p-Methoxybenzeneacetonitrile; p-Methoxybenzyl Cyanide; p-Methoxybenzylnitrile

登记号

• CAS号: 104-47-2
• EC号: 203-206-0
• MDL号: MFCD00001919
• Beilstein号: 509162
• PubChem SID: 162035525; 24850283
• PubChem CID: 66031

理论计算性质

• Acid pKa: 14.235609
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5112717
• LogD (pH = 7.4): 1.5112716
• Log P: 1.5112717
• 摩尔折射率: 42.8081 cm^3
• 极化性: 16.365181 Å^3
• 极化表面积: 33.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 8°C
• 沸点: 285-287°C; 286-287 °C(lit.); 286-287°C
• 闪点: 113 °C; 113°C; 117°C(242°F); 235.4 °F
• 密度: 1.085; 1.085 g/mL at 25 °C(lit.)
• 折射率: 1.5300; n20/D 1.531; n20/D 1.531(lit.)

安全信息

• 保存注意事项: IRRITANT; Toxic
• RTECS编号: AM0810000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 3276; UN3276
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 25-52/53
• 安全公开号: 36/37-45-61; 45-61
• TSCA收录: false; 是
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301; H301-H402-H412
• GHS警示性声明: P273-P264-P301+P310-P321-P405-P501A; P301 + P310
• 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 3276 6.1/PG 3

产品相关信息

• 纯度: ≥95.0% (GC); 95+%; 97%; 98%
• 级别: purum
• 线性分子式: CH3OC6H4CH2CN

详细说明

MP Biomedicals - 05212630

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 169986

包装
25, 100 g in glass bottle

Toronto Research Chemicals - M266380

4-Methoxyphenylacetonitrile is used in the biosynthesis of p-methoxyphenylacetic acid by immobilized Bacillus subtilis ZJB-063.

参考文献

• Yardley, J., et al.: J. Med. Chem., 33, 2899 (1990)
• Johnson, D., et al.: Anticancer Drugs, 7, 288 (1990)
• Zheng, Y., et al.: Appl. Microbiol. Biotechnol., 77, 985 (1990)