benzyl(dodecyl)dimethylazanium bromide

• ChemBase编号: 126090
• 分子式: C21H38BrN
• 平均质量: 384.43712
• 单一同位素质量: 383.21876222
• SMILES: [Br-].c1ccccc1C[N+](C)(CCCCCCCCCCCC)C
• Canonical SMILES: CCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.[Br-]
• InChI: InChI=1S/C21H38N.BrH/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: KHSLHYAUZSPBIU-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: benzyl(dodecyl)dimethylazanium bromide
• IUPAC传统名: benzyl(dodecyl)dimethylazanium bromide
• 别名: 苄基二甲基十二烷基溴化铵; 十二烷基二甲基苄基溴化铵; Benzyldimethyldodecylammonium bromide; N-Dodecyl-N,N-dimethylbenzenemethanaminium Bromide; Amonyl BR 1244; Bacfor BL; Benzododecinium Bromide; Dimethylbenzyldodecylammonium Bromide; Lauralkonium Bromide; Lauryldimethylbenzylammonium Bromide; Sinnoquat BL 80; Sterinol; Xinjieermie; Benzyldodecyldimethylammonium Bromide; Benzododecinium bromide; Benzyldodecyldimethylammonium bromide

登记号

• CAS号: 7281-04-1
• EC号: 230-698-4
• MDL号: MFCD00011768
• Beilstein号: 3579193
• PubChem SID: 162220431; 24891863; 24848119
• PubChem CID: 23705
• Chemspider ID: 22165
• 维基百科标题: Benzododecinium_bromide

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: Chloroform
• 外观: White to Off-White Low-Melting Solid
• 熔点: 41-45°C; 50-55 °C
• 闪点: 110 °C; 230 °F

安全信息

• 保存条件: Refrigerator
• RTECS编号: BO7875000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 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): 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335
• GHS警示性声明: P261-P301 + P310-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (AT); ≥99.0% (AT)
• 级别: purum
• 简要说明: cationic
• 线性分子式: CH3(CH2)11N(Br)(CH3)2CH2C6H5

详细说明

Sigma Aldrich - 13373

包装
10, 50 g in glass bottle

Toronto Research Chemicals - B279780

Benzalkonium bromides are an important class of cationic surfactants. They are used as preservatives for ophthalmic, nasal and parenteral products and they are also used as a topical antiseptic and medical equipment disinfectant.

参考文献

• Maitani, Y., et al.: Chem. Pharm. Bull., 44, 403 (1996)
• Fang, J., et al.: Int. J. Pharm., 178, 83 (1996)
• Iordanskii, A., et al.: Eur. J. Pharm. Biopharm., 49, 287 (1996)
• Powers, J., et al.: Biochemistry, 44, 15504 (1996)