4-[2-(4-nitrophenyl)ethenyl]-N-octadecylaniline

• ChemBase编号: 155843
• 分子式: C32H48N2O2
• 平均质量: 492.73572
• 单一同位素质量: 492.37157879
• SMILES: CCCCCCCCCCCCCCCCCCNc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCCNc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C32H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-33-31-24-20-29(21-25-31)18-19-30-22-26-32(27-23-30)34(35)36/h18-27,33H,2-17,28H2,1H3
• InChIKey: AGCWNVFSUWACRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
• IUPAC传统名: 4-[2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
• 别名: 4-(Octadecylamino)-4′-nitrostilbene; N-Octadecyl-4′-nitro-4-stilbenamine; OANS; 4-Nitro-4′-(octadecylamino)stilbene

登记号

• CAS号: 110138-83-5
• MDL号: MFCD00318452
• Beilstein号: 4271699
• PubChem SID: 24886580; 162249981
• PubChem CID: 6253011

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 11.204332
• LogD (pH = 7.4): 11.272763
• Log P: 11.273709
• 摩尔折射率: 157.3189 cm^3
• 极化性: 59.717514 Å^3
• 极化表面积: 57.85 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMF: soluble; DMSO: soluble; toluene: soluble
• 熔点: 130-132 °C(lit.)
• 荧光: λex 441 nm; λem ~545 nm in toluene

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (TLC)
• 适用性: suitable for fluorescence
• Empirical Formula (Hill Notation): C32H48N2O2

详细说明

Sigma Aldrich - 73511

Other Notes
Lipophilic stilbene-dye for use in mixed-dye Langmuir-Blodgett films as non-linear optical material1