2-fluoro-6-methoxybenzonitrile

• ChemBase编号: 11947
• 分子式: C8H6FNO
• 平均质量: 151.1377432
• 单一同位素质量: 151.04334204
• SMILES: C(#N)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1C#N)F
• InChI: InChI=1S/C8H6FNO/c1-11-8-4-2-3-7(9)6(8)5-10/h2-4H,1H3
• InChIKey: YPMSIWYNTPSPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-methoxybenzonitrile
• IUPAC传统名: 2-fluoro-6-methoxybenzonitrile
• 别名: 2-氟-6-甲氧基苯甲腈; 2-Fluoro-6-methoxybenzonitrile; 2-Fluoro-6-methoxybenzonitrile; 6-Fluoro-o-anisonitrile; 2-Cyano-3-fluoroanisole; 2-Fluoro-6-methoxybenzonitrile 98%

登记号

• CAS号: 94088-46-7
• EC号: 302-047-5
• MDL号: MFCD00042291
• Beilstein号: 4179192
• PubChem SID: 24865352; 160975254
• PubChem CID: 523101

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8143727
• LogD (pH = 7.4): 1.8143727
• Log P: 1.8143727
• 摩尔折射率: 38.4592 cm^3
• 极化性: 14.375996 Å^3
• 极化表面积: 33.02 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: 101-105°C; 102-104°C; 103-105 °C(lit.); 104 - 105°C
• 闪点: 94°C
• 疏水性(logP): 1.975

安全信息

• 保存注意事项: IRRITANT, TOXIC; Toxic/Harmful/Irritant
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN3439
• 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): III
• 危险公开号: 20/21/22-36/37/38; 36/37/38
• 安全公开号: 26-36; 9-26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 97%; 98%
• 线性分子式: FC6H3(OCH3)CN

详细说明

Apollo Scientific Ltd - PC3817F

JOC., 58, 3229 (1993): the fluoro-substituent can be displaced by phenols to form the corresponding diaryl-ethers, catalysed by KF on alumina with 18-crown-6.

Sigma Aldrich - 406058

包装
10 g in glass bottle

参考文献

• Displacement of the fluoro-substituent by phenols, to give the corresponding diaryl ethers, is promoted by KF on alumina in the presence of 18-crown-6: J. Org. Chem., 58, 3229 (1993).