基本信息
- 标准SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]- InChIKey
SXPWTBGAZSPLHA-UHFFFAOYSA-M- 分子式
- C25H46ClN
- 平均分子量
- 396.1 g/mol
- 单同位素质量
- 395.3318782
名称与标识
- 首选名称
- Benzylhexadecyldimethylammonium chloride
- IUPAC
- benzyl-hexadecyl-dimethylazanium chloride
- 中文名
- 西他氯铵
- 英文名
- Benzyldimethylhexadecylammonium chloride
- 分子式
- C25H46ClN
- 分子量
- 396.09
名称与别名
展开更多名称
数据库标识
- CAS
122-18-9- PubChem CID
- 31202
- ChEMBL
CHEMBL1644450- UNII
- 85474O1N9D
- EC Number
- 204-526-3
性质
结构计算性质
- 极性表面积
- 0 Ų
- 氢键供体
- 0
- 氢键受体
- 1
- 可旋转键
- 17
- 重原子
- 27
- 形式电荷
- 0
- 复杂度
- 291
实验与物化性质
物理化学性质
- 熔点
- 55 · 55-65 °C(lit.)
- 沸点
- 550.14 °C · 550.14°C (rough estimate)
- 密度
- 0.9089 · 0.9089 (rough estimate)
- 蒸气压
- 0 Pa · 0Pa at 25℃
- 折射率
- 1.6 · 1.6000 (estimate)
- 储存条件
- room temp
- 溶解度
- 100 mg/mL · DMSO: 100 mg/mL (252.47 mM)
- 形态
- Powder
- 颜色
- White to creamy-white
- 水溶解性
- MODERATELY SOLUBLE
- Merck
- 14 · 14,2017
- BRN
- 3802341 · 3802341
- 化妆品成分功效
- ANTIMICROBIALANTISTATICPRESERVATIVE
- InChI
- 1S/C25H46N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;/p-1
- InChIKey
- SXPWTBGAZSPLHA-UHFFFAOYSA-M
- SMILES
- [Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
- LogP
- 3.022 at · 3.022 at 25℃
- CAS 数据库
- 122 · 122-18-9(CAS DataBase Reference)
- EPA化学物质信息
- Benzyl hexadecyl dimethyl ammonium chloride (122-18-9)
安全与法规
GHS分类
GHS Classification
Danger
H302 (98.4%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (77%): Harmful in contact with skin [Warning Acute toxicity, dermal];H314 (96%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H318 (18.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H400 (96.8%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (17.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P260, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 126 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危害信息
Regulatory Information
Chemical: Benzenemethanaminium, N-hexadecyl-N,N-dimethyl-, chloride
Hazard Traits - Hazard Trait Undefined;Authoritative List - CECBP - Priority Chemicals;Report - if used as a fragrance or flavor ingredient
Status: Active Update: 04-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23672
Cetalkonium chloride: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards Summary
A mild to moderate eye irritant; Oral lethal-dose (rat) >500 mg/kg; [RTECS] Quaternary ammonium compounds are corrosive in concentrated solutions and may cause skin sensitization from repeated occupational exposure; [Reference #1] Causes burns; Toxic by ingestion and skin absorption; [Alfa Aesar MSDS]
Hazard Classes and Categories
Acute Tox. 4 (98.4%);Acute Tox. 4 (77%);Skin Corr. 1A (96%);Eye Dam. 1 (18.3%);Aquatic Acute 1 (96.8%);Aquatic Chronic 1 (17.5%)
Acute toxicity (ingestion) - category 4;Acute toxicity (dermal) - category 4;Acute toxicity (inhalation) - category 2;Skin corrosion - category 1B
Hazardous to the aquatic environment (Acute) - Category 1;Hazardous to the aquatic environment (Long-term) - Category 1
Skin corrosion/irritation - Category 1;Serious eye damage/eye irritation - Category 1
Hazardous to the aquatic environment (Acute) - Category 1
毒理信息
法规信息
Regulatory Information
Chemical: Benzenemethanaminium, N-hexadecyl-N,N-dimethyl-, chloride
Hazard Traits - Hazard Trait Undefined;Authoritative List - CECBP - Priority Chemicals;Report - if used as a fragrance or flavor ingredient
Status: Active Update: 04-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23672
Cetalkonium chloride: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
安全数据
- F
- 3
- wgk
- 3
- tsca
- TSCA listed
- 毒性
- eye-rbt 150 mg MLD ARZNAD 9,349,59
- RTECS号
- BO6822450
- 危险等级
- 8
- 存储类别
- 8A - Combustible corrosive hazardous materials
- 安全说明
- 61-45-36/37/39-26-60
- 海关编码
- 29239000
- 危险品标志
- Xi,N,C
- 危险性类别
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Corr. 1B
- 危险类别码
- 36/37/38-50/53-50-34-21/22
- 危险品运输编号
- UN 3077 9/PG 3
毒性防护
急性毒性口服-大鼠 LD: >500 毫克/公斤
刺激数据眼睛-兔子 150 毫克 轻度
包装储运
可燃性危险特性可燃; 燃烧产生有毒氮氧化物和氯化物烟雾
储运特性通风低温干燥
灭火剂干粉,泡沫,沙土,二氧化碳, 雾状水
化学与工业
药理信息
MeSH Pharmacological Classification
Substances used on humans and other animals that destroy harmful microorganisms or inhibit their activity. They are distinguished from DISINFECTANTS, which are used on inanimate objects.
Agents that modify interfacial tension of water; usually substances that have one lipophilic and one hydrophilic group in the molecule; includes soaps, detergents, emulsifiers, dispersing and wetting agents, and several groups of antiseptics.
用途与制造
Uses
A quaternary surfactant used as a germicide/fungicide in leather processing, textile dyeing, and silicone-based water repellents; [Merck Index]
Leather Tanning and Processing [Category: Industry];Textiles (Printing, Dyeing, or Finishing) [Category: Industry]
应用领域
用途应用于催化剂,乳化剂,消毒剂,杀菌基,抗静电剂等
上下游产品信息
上游原料
试剂价格
- HY-B1597R · 25 mg
- 西他氯铵Cetalkonium chloride (Standard) — 350元
- HY-B1597R · 50 mg
- 西他氯铵Cetalkonium chloride (Standard) — 530元
供应商50 家
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