2-fluorobenzonitrile

• ChemBase编号: 7962
• 分子式: C7H4FN
• 平均质量: 121.1117632
• 单一同位素质量: 121.03277735
• SMILES: Fc1c(cccc1)C#N
• Canonical SMILES: N#Cc1ccccc1F
• InChI: InChI=1S/C7H4FN/c8-7-4-2-1-3-6(7)5-9/h1-4H
• InChIKey: GDHXJNRAJRCGMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluorobenzonitrile
• IUPAC传统名: 2-fluorobenzonitrile
• 别名: 邻氟苯腈; 2-氟苯甲腈; o-FLUOROBENZONITRILE; 2-Fluorobenzonitrile; 2-Cyanofluorobenzene; 2-Fluorocyanobenzene; o-Cyanofluorobenzene; 2-Fluorophenyl Cyanide; o-Fluorobenzonitrile; NSC 88278; 2-Fluorobenzenenitrile; 2-Fluorobenzonitrile; 2-Fluorobenzonitrile 99%

登记号

• CAS号: 394-47-8
• EC号: 206-897-7
• MDL号: MFCD00001773
• Beilstein号: 2042184
• PubChem SID: 24870362; 160971269; 24851778
• PubChem CID: 67855

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.972044
• LogD (pH = 7.4): 1.972044
• Log P: 1.972044
• 摩尔折射率: 31.996 cm^3
• 极化性: 11.826075 Å^3
• 极化表面积: 23.79 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

• 溶解度: Chloroform
• 外观: Colourless Liquid
• 沸点: 196-198°C; 90 °C/21 mmHg(lit.); 90°C/21mm; 92-95°C/22mm
• 闪点: 165.2 °F; 73°C; 73°C(163°F); 74 °C
• 密度: 1.116; 1.116 g/mL at 25 °C(lit.); 1.138
• 折射率: 1.5070; 1.5083; n20/D 1.505; n20/D 1.505(lit.)
• 疏水性(logP): 1.718

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Harmful/Irritant; IRRITANT, IRRITANT-HARMFUL
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 21/22-36/37/38; 22-37/38-41
• 安全公开号: 23-26-36/37; 26-39
• TSCA收录: true; 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H312-H315-H319-H335-H227; H302-H315-H318-H335
• GHS警示性声明: P260-P280H-P305+P351+P338-P309+P311; P261-P280-P305 + P351 + P338
• 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: ≥98.0% (GC); 95%; 98%; 99%
• 级别: purum
• 线性分子式: FC6H4CN

详细说明

MP Biomedicals - 05211206

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC3530

JOC., 58, 3229 (1993): the fluorine substituent can be displaced by various nucleophiles to give e.g thioethers.

Sigma Aldrich - 196649

包装
5, 25, 100 g in glass bottle

参考文献

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