(1,3-dioxolan-2-ylmethyl)triphenylphosphanium bromide

• ChemBase编号: 82207
• 分子式: C22H22BrO2P
• 平均质量: 429.286641
• 单一同位素质量: 428.05407857
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CC1OCCO1.[Br-]
• Canonical SMILES: C1COC(O1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C22H22O2P.BrH/c1-4-10-19(11-5-1)25(18-22-23-16-17-24-22,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-15,22H,16-18H2;1H/q+1;/p-1
• InChIKey: FRHRVQQUICVJDG-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (1,3-dioxolan-2-ylmethyl)triphenylphosphanium bromide
• IUPAC传统名: (1,3-dioxolan-2-ylmethyl)triphenylphosphanium bromide
• 别名: (1,3-二氧环戊基-2-甲基)三苯基溴化膦; (1,3-Dioxolan-2-ylmethyl)(triphenyl)phosphonium bromide; (1,3-Dioxolan-2-ylmethyl)triphenylphosphonium bromide; ((1,3-Dioxolan-2-yl)methyl)triphenylphosphonium bromide

登记号

• CAS号: 52509-14-5
• EC号: 257-977-3
• MDL号: MFCD00011966
• PubChem SID: 162069326; 24853408
• PubChem CID: 2724194

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.303584
• LogD (pH = 7.4): 4.303584
• Log P: 4.303584
• 摩尔折射率: 102.3412 cm^3
• 极化性: 40.520973 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 186-189°C; 193-195 °C(lit.); 193-195°C°C

安全信息

• 保存注意事项: Harmful/Irritant/Hygroscopic/Store under Argon; Hygroscopic
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38; 36/37/38
• 安全公开号: 26-37; 26-37/39
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335; 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%
• Empirical Formula (Hill Notation): C22H24BrO2P

详细说明

Sigma Aldrich - 223859

包装
5 g in glass bottle
Application
Reactant for:
• Preparation of a ratiometric fluorescent probe for specific detection of cysteine over homocysteine and glutathione1
• Microwave-assisted synthesis of KN-93 as inhibitor of calmodulin kinase II2
• Preparation of fluorinated spirobenzofuran piperidines as s1 receptor ligands3
• Synthesis and antitumor agents4
• Regio-selective preparation of indole derivatives via rhodium-catalyzed domino hydroformylation/indolization5