2-(phenylmethylidene)propanedinitrile

• ChemBase编号: 146983
• 分子式: C10H6N2
• 平均质量: 154.16804
• 单一同位素质量: 154.0530982
• SMILES: c1ccc(cc1)C=C(C#N)C#N
• Canonical SMILES: N#CC(=Cc1ccccc1)C#N
• InChI: InChI=1S/C10H6N2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H
• InChIKey: WAVNYPVYNSIHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylmethylidene)propanedinitrile
• IUPAC传统名: malononitrile, benzal
• 别名: 苄烯丙二腈; 苯亚甲基丙二腈; Benzylidenemalononitrile; 2-Benzylidenemalononitrile

登记号

• CAS号: 2700-22-3
• EC号: 220-283-6
• MDL号: MFCD00001855
• Beilstein号: 1907519
• PubChem SID: 24848816; 162241175
• PubChem CID: 17608

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1725605
• LogD (pH = 7.4): 2.1725605
• Log P: 2.1725605
• 摩尔折射率: 47.0928 cm^3
• 极化性: 17.210945 Å^3
• 极化表面积: 47.58 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: 83-85 °C(lit.); 83-85°C
• 沸点: 120-125°C/0.6mm

安全信息

• RTECS编号: OO3500000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 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
• 安全公开号: 26-36/37; 26-36/37/39
• TSCA收录: 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS警示性声明: P261-P280-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+%; 98%; 98+%
• 线性分子式: C6H5CH=C(CN)2

详细说明

Sigma Aldrich - 147338

包装
25 g in glass bottle

参考文献

• For details of a cycloaddition reaction with an acetal of cyclopropenone, which behaves as a 1,3-dipole, see: Org. Synth. Coll., 8, 173 (1993):
  
• A Pd(0)-catalyzed cycloaddition reaction with vinyloxiranes has been reported, leading to tetrahydrofuran derivatives: J. Org. Chem., 63, 3067 (1998).
• For a review of the chemistry of arylidenemalononitriles, see: Chem. Rev., 80, 329 (1980).