4-fluorobenzonitrile

• ChemBase编号: 7961
• 分子式: C7H4FN
• 平均质量: 121.1117632
• 单一同位素质量: 121.03277735
• SMILES: Fc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)F
• InChI: InChI=1S/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H
• InChIKey: AEKVBBNGWBBYLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluorobenzonitrile
• IUPAC传统名: benzonitrile, 4-fluoro-
• 别名: 对氟苯腈; 4-氟苯甲腈; 4-Fluorobenzonitrile; p-FLUOROBENZONITRILE; 4-Fluorobenzonitrile 98%; 4-Fluorobenzonitrile; 4-Cyanofluorobenzene

登记号

• CAS号: 1194-02-1
• EC号: 214-784-9
• MDL号: MFCD00001812
• Beilstein号: 2041517
• PubChem SID: 160971268; 24848410
• PubChem CID: 14517

理论计算性质

• 摩尔折射率: 31.996 cm^3
• 极化性: 11.8241825 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
• 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

分子性质

理化性质

• 熔点: 32-34 °C(lit.); 34-37°C; 35-37°C
• 沸点: 186-188°C; 188 °C/750 mmHg(lit.); 188°C/750mm
• 闪点: 149 °F; 65 °C; 65°C; 65°C(149°F)

安全信息

• 保存注意事项: Flammable/Irritant; IRRITANT, IRRITANT-HARMFUL
• RTECS编号: DI4368500
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1325
• 德国WGK号: 3
• 联合国危险货物等级: 4.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 20/21/22; 21/22-36/37/38
• 安全公开号: 26-36/37; 36/37
• TSCA收录: true; 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H228-H302-H312-H332; H302-H312-H315-H319-H335
• GHS警示性声明: P210-P280; P280H-P305+P351+P338-P309+P311
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

产品相关信息

• 纯度: 97%; 98%; 99%
• 线性分子式: FC6H4CN

详细说明

MP Biomedicals - 05203197

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC3550

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

Sigma Aldrich - 139416

包装
5, 25 g in glass bottle

参考文献

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