[(4-nitrophenyl)methyl]triphenylphosphanium bromide

• ChemBase编号: 83302
• 分子式: C25H21BrNO2P
• 平均质量: 478.317501
• 单一同位素质量: 477.04932755
• SMILES: [N+](=O)(c1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[O-].[Br-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C25H21NO2P.BrH/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;/h1-19H,20H2;1H/q+1;/p-1
• InChIKey: IPJPTPFIJLFWLP-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [(4-nitrophenyl)methyl]triphenylphosphanium bromide
• IUPAC传统名: [(4-nitrophenyl)methyl]triphenylphosphanium bromide
• 别名: (4-硝基苄基)三苯基溴化膦; (4-硝基苄基)三苯基溴化磷鎓; P-NITROBENZYL TRIPHENYL PHOSPHONIUM BROMIDE; Bromo[(4-nitrophenyl)methyl]triphenylphosphorane; NSC 104840; NSC 617038; (4-Nitrobenzyl)triphenylphosphonium bromide; (4-nitrobenzyl)(triphenyl)phosphonium bromide

登记号

• CAS号: 2767-70-6
• EC号: 220-444-0
• MDL号: MFCD00032108
• PubChem SID: 162070421; 24864501
• PubChem CID: 197008

理论计算性质

• Acid pKa: 15.417845
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.2922482
• LogD (pH = 7.4): 6.2922482
• Log P: 6.2922482
• 摩尔折射率: 118.1543 cm^3
• 极化性: 45.78874 Å^3
• 极化表面积: 43.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 275 °C (dec.)(lit.); ca 280°C dec.

安全信息

• RTECS编号: TA2390000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-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: 97%; 98%
• 线性分子式: O2NC6H4CH2P(C6H5)3Br

详细说明

MP Biomedicals - 05221172

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 393053

包装
10 g in poly bottle
50 g in glass bottle
Application
Reactant for the synthesis of:
• PPAR agonists derived from LXR antagonists1
• Stilbene derivatives for use in detection of nerve agents2 and for attaching to polymers to elicit fluorescent behavior3
• Distyrylfurans4
• Pyrethoids with insecticidal activity5
• Pyridinylidene amines with antimalarial activity6