4-phenoxybenzene-1,2-dicarbonitrile

• ChemBase编号: 147628
• 分子式: C14H8N2O
• 平均质量: 220.22612
• 单一同位素质量: 220.06366289
• SMILES: c1ccc(cc1)Oc1ccc(c(c1)C#N)C#N
• Canonical SMILES: N#Cc1cc(ccc1C#N)Oc1ccccc1
• InChI: InChI=1S/C14H8N2O/c15-9-11-6-7-14(8-12(11)10-16)17-13-4-2-1-3-5-13/h1-8H
• InChIKey: CRZSSXUMRNESCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxybenzene-1,2-dicarbonitrile
• IUPAC传统名: 4-phenoxybenzene-1,2-dicarbonitrile
• 别名: 4-Phenoxyphthalonitrile; 4-Phenoxy-1,2-benzenedicarbonitrile; 4-Phenoxyphthalonitrile; NSC 646245; 4-Phenoxyphthalonitrile

登记号

• CAS号: 38791-62-7
• MDL号: MFCD00187787
• PubChem SID: 162241815; 24865775
• PubChem CID: 371800

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1857255
• LogD (pH = 7.4): 3.1857255
• Log P: 3.1857255
• 摩尔折射率: 63.742 cm^3
• 极化性: 24.32156 Å^3
• 极化表面积: 56.81 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: 98-100 °C(lit.)

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 98%
• 线性分子式: C6H5OC6H3-1,2-(CN)2

详细说明

Sigma Aldrich - 411930

包装
1, 5 g in glass bottle

Toronto Research Chemicals - P301600

4-Phenoxyphthalonitrile is a C4-substituted phthalonitrile with monoamine oxidase inhibitory activity. 4-Phenoxyphthalonitrile is used in organic pigments and dyes.

参考文献

• Manley-King, C.I. et al.: Bioorg. Chem., 40, 114 (2012)
• Christie, R.M. et al.: Dyes Pig., 24, 259 (2012)