benzyl(dodecyl)dimethylazanium chloride

• ChemBase编号: 152403
• 分子式: C21H38ClN
• 平均质量: 339.98612
• 单一同位素质量: 339.2692779
• SMILES: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
• Canonical SMILES: CCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.[Cl-]
• InChI: InChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1
• InChIKey: JBIROUFYLSSYDX-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: benzyl(dodecyl)dimethylazanium chloride
• IUPAC传统名: benzyl(dodecyl)dimethylazanium chloride
• 别名: 十二烷基二甲基苄基氯化铵; 苄基十二烷基二甲基氯化铵; Benzyldodecyldimethylammonium chloride; Benzyldimethyldodecylammonium chloride; N-Benzyl-N,N-dimethyldodecan-1-aminium chloride; Benzyldimethyl-n-dodecylammonium chloride; N-Dodecyl-N,N-dimethylbenzenemethanaminium Chloride; Benzododecinium Chloride; Benzyldimethyldodecylammonium Chloride; Catigene OM; Catinal CB 50; Catiogen PAN; Lauryldimethylbenzylammonium Chloride; Zephirol

登记号

• CAS号: 139-07-1
• EC号: 205-351-5
• MDL号: MFCD00137276
• Beilstein号: 3921689
• PubChem SID: 162246548; 24848121
• PubChem CID: 8753

理论计算性质

• Acid pKa: 18.109762
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.6327543
• LogD (pH = 7.4): 2.6327543
• Log P: 2.6327543
• 摩尔折射率: 111.1959 cm^3
• 极化性: 39.520786 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 42-44°C; 60°C

安全信息

• 保存条件: Refrigerator
• RTECS编号: BO6821500
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 环境危害性(Nature polluting) (N); X
• 联合国危险货物编号: 3261; UN3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 21/22-34-50; 22-34-50
• 安全公开号: 20-26-36/37/39-45-57-60; 36/37/39-45-61
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H302-H312-H314-H400; H314-H318-H400-H302
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P273-P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

产品相关信息

• 纯度: ≥99.0% (AT); 95+%; 98%
• 简要说明: cationic
• 线性分子式: CH3(CH2)11N(Cl)(CH3)2CH2C6H5

详细说明

Sigma Aldrich - 13380

包装
10, 50 g in glass bottle

Toronto Research Chemicals - Z343000

Quaternary ammonium composition to treat herpes, pseudomonas, staph, hepatitis and other infectious diseases.

参考文献

• Berr, S., et al.: J. Phys. Chem., 91, 4760 (1987)
• Jones, M., et al.: Eur. J. Pharm. Biopharm., 48, 101 (1987)
• Okano, L., et al.: Langmuir, 16, 3119 (1987)