140-72-7

• 常用中文名：溴代十六烷基吡啶
• 常用英文名：Cetylpyridinium Bromide
• CAS号：140-72-7
• 分子式：C₂₁H₃₈BrN
• 分子量：384.437
• 相关类别： 医药中间体 杂环化合物 吡啶类化合物 氯吡啶
• 发布时间：2018-02-09 08:00:00
• 更新时间：2024-01-01 22:22:14
• 【用途一】
  用于制药
  【用途二】
  表面活性剂。杀菌剂。乳化剂。

名称

• 中文名: 溴代十六烷基吡啶
• 英文名: cetylpyridinium bromide
• 中文别名: 十六烷基吡啶基溴; 十六烷基溴化吡啶鎓水合物; 十六烷基吡啶基溴水合物; 十六烷基溴化吡啶; 溴化十六烷基吡啶; 十六烷基溴化吡啶鎓; 溴代鲸蜡基吡啶; 1-十六(烷)基吡啶嗡溴化物水合物; 溴代鲸蜡基吡啶水合物; 溴化鲸蜡基吡啶; 溴化十六烷基吡啶; 溴代鲸蜡基吡啶; 溴化十六烷吡啶水合物; 1-十六烷基溴化吡啶
• 英文别名: EINECS 205-428-3; Cetylpyridinium Bromide Hydrate; nitrogenol; bromocet; tspb; N-hexadecylpyridinium bromide; sterogenol; Pyridinium, 1-hexadecyl-, bromide (1:1); 1-Hexadecylpyridin-1-ium bromide; MFCD00011988; morpancbp; cetasol; acetoquatcpb; cetapharm; Cetylpyridinium Bromide; Hexadecylpyridinium bromide; seprisan; 1-Hexadecylpyridinium bromide; cetazol; 1-hexadecylpyridinum bromide; Hexadecylpyridinium Bromide Hydrate

物化性质

• 熔点: 63-69 °C
• 分子式: C₂₁H₃₈BrN
• 分子量: 384.437
• 精确质量: 383.218750
• PSA: 3.88000
• LogP: 3.45940
• 外观性状: 奶油色的,蜡质固体
• 储存条件:

  密封阴凉干燥保存。

• 稳定性:

  常温常压下稳定。

• 水溶解性: 5 g/L (20 ºC)
• 分子结构:

  1、 摩尔折射率：34.69

  2、 摩尔体积（cm³/mol）：113.6

  3、 等张比容（90.2K）：280.2

  4、 表面张力（dyne/cm）：36.9

  5、 极化率（10-24cm3）：13.75

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:0

  3.氢键受体数量:1

  4.可旋转化学键数量:15

  5.互变异构体数量:无

  6.拓扑分子极性表面积3.9

  7.重原子数量:23

  8.表面电荷:0

  9.复杂度:208

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:2

• 更多:

  一、物性数据：

  1.性状：白色粉末

  2. 熔点（℃）：63-69

  3.溶解性：水溶性5 g/L (20°C)。溶于乙醇、氯仿和二氧六环，微溶于水，苯，石油醚和丙酮，乙酸乙酯。

MSDS

Name: 1-Hexadecylpyridinium bromide Material Safety Data Sheet Synonym: 1-Hexadecylpyridinium bromide; N-Cetylpyridinium bromide; Cetylpyridinium bromide CAS: 140-72-7 Section 1 - Chemical Product MSDS Name:1-Hexadecylpyridinium bromide Material Safety Data Sheet Synonym:1-Hexadecylpyridinium bromide; N-Cetylpyridinium bromide; Cetylpyridinium bromide Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 140-72-7 1-Hexadecylpyridinium bromide 98 205-428-3 Hazard Symbols: T+ Risk Phrases: 22 26 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful if swallowed. Very toxic by inhalation. Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Contact with eyes may cause severe irritation, and possible eye burns. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: Harmful if swallowed. May cause irritation of the digestive tract. Inhalation: May be fatal if inhaled. Dust is irritating to the respiratory tract. Chronic: No information found. Section 4 - FIRST AID MEASURES Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid immediately. Skin: In case of contact, immediately flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid. Wash clothing before reuse. Ingestion: If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid. Inhalation: POISON material. If inhaled, get medical aid immediately. Remove victim to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Notes to Physician: Section 5 - FIRE FIGHTING MEASURES General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. This material in sufficient quantity and reduced particle size is capable of creating a dust explosion. Runoff from fire control or dilution water may cause pollution. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or appropriate foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Vacuum or sweep up material and place into a suitable disposal container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Evacuate unnecessary personnel. Approach spill from upwind. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not breathe dust. Do not breathe spray or mist. Use only with adequate ventilation or respiratory protection. Storage: Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 140-72-7: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Powder Color: white Odor: characteristic odor pH: 5.2 (10g/l H2O) Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 63-69 deg C Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Not available. Solubility in water: Soluble. Specific Gravity/Density: Molecular Formula: C21H38BrN Molecular Weight: 384.44 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Dust generation, confined spaces. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 140-72-7: UU4848000 LD50/LC50: CAS# 140-72-7: Oral, rat: LD50 = 475 mg/kg. Sensitization test (guinea pig): negative for the chloride. Carcinogenicity: 1-Hexadecylpyridinium bromide - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: T+ Risk Phrases: R 22 Harmful if swallowed. R 26 Very toxic by inhalation. R 36/37/38 Irritating to eyes, respiratory system and skin. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 28A After contact with skin, wash immediately with plenty of water. S 36/37 Wear suitable protective clothing and gloves. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). S 61 Avoid release to the environment. Refer to special instructions/safety data sheets. WGK (Water Danger/Protection) CAS# 140-72-7: No information available. Canada CAS# 140-72-7 is listed on Canada's DSL List. CAS# 140-72-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 140-72-7 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 二、毒理学数据： 1、急性毒性：小鼠腹腔LCLo：50 mg/kg； 小鼠未报告LC50：126 mg/kg 生态学数据: 三、生态学数据： 1、其它有害作用：该物质对环境可能有危害，对水体应给予特别注意 CHEMICAL IDENTIFICATION RTECS NUMBER : UU4848000 CHEMICAL NAME : Pyridinium, 1-hexadecyl-, bromide CAS REGISTRY NUMBER : 140-72-7 LAST UPDATED : 199701 DATA ITEMS CITED : 5 MOLECULAR FORMULA : C21-H38-N.Br MOLECULAR WEIGHT : 384.51 WISWESSER LINE NOTATION : T6KJ A16 &E HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 50 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Unreported SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 126 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value MUTATION DATA TYPE OF TEST : DNA inhibition TEST SYSTEM : Human Lymphocyte DOSE/DURATION : 100 mg/L REFERENCE : BECTA6 Bulletin of Environmental Contamination and Toxicology. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) V.1- 1966- Volume(issue)/page/year: 28,504,1982 *** U.S. STANDARDS AND REGULATIONS *** EPA FIFRA 1988 PESTICIDE SUBJECT TO REGISTRATION OR RE-REGISTRATION FEREAC Federal Register. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) V.1- 1936- Volume(issue)/page/year: 54,7740,1989

安全

• 符号: GHS06
• 信号词: Danger
• 危害声明: H302-H315-H319-H330-H335-H413
• 警示性声明: P260-P284-P305 + P351 + P338-P310
• 个人防护装备: 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
• 危害码 (欧洲): Xi:Irritant
• 风险声明 (欧洲): R22;R26;R36/37/38
• 安全声明 (欧洲): S26-S28-S36/37-S45-S36/37/39-S22
• 危险品运输编码: 2811
• WGK德国: 3
• RTECS号: UU4848000
• 包装等级: III
• 危险类别: 6.1(b)
• 海关编码: 29333999

合成路线

110-86-1 112-82-3 ~10% 140-72-7

文献：Marek, Jan; Stodulka, Petr; Cabal, Jiri; Soukup, Ondrej; Pohanka, Miroslav; Korabecny, Jan; Musilek, Kamil; Kuca, Kamil Molecules, 2010 , vol. 15, # 3 p. 1967 - 1972

上下游产品

上游产品  2
110-86-1 112-82-3
下游产品  0

制备

1.由溴代十六烷和吡啶反应制得。溴代十六烷和吡啶各100份，加7份水（质量份），在110～120℃回流16～18h，蒸出过量的吡啶，用真空干燥法除去痕量吡啶，随后用非极性溶剂洗涤即得产品。反应式如下：

海关

海关编码	2933399090
中文概述	2933399090. 其他结构含非稠合吡啶环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%