溴代十六烷基吡啶

溴代十六烷基吡啶 基本信息
CAS号 140-72-7 分子式 C21H38BrN
分子量 384.43700 精确质量  383.21900
PSA  3.88000 LogP  3.45940

基本信息 展开↓

CAS号:
140-72-7
3D弹球模型:
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分子式:
C21H38BrN
分子量:
384.43700
中文名称:
溴代十六烷基吡啶
英文名称:
cetylpyridinium bromide
中文别名:
溴代十六烷基吡啶;
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;
溴化十六烷吡啶水合物;
1-十六烷基溴化吡啶
英文别名:
cetylpyridinium bromide;
bromocet;
seprisan;
nitrogenol;
cetapharm;
cetazol;
1-hexadecylpyridinum bromide;
1-Hexadecylpyridin-1-ium bromide;
Hexadecylpyridinium Bromide Hydrate;
tspb;
sterogenol;
Hexadecylpyridinium bromide;
1-Hexadecylpyridinium bromide;
N-hexadecylpyridinium bromide;
cetasol;
acetoquatcpb;
Cetylpyridinium Bromide Hydrate;
morpancbp
精确分子量/精确质量:
383.21900
极性分子表面积/PSA:
3.88000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD00011988
EINECS:
205-428-3
PubChem:
24892816
BRN:
3778948
InChI:
InChI=1/C21H38N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1

生产制备方法及用途展开↓

制备方法


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:

合成制备方法


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:

用途简介


1.用于制药。表面活性剂,杀菌剂,乳化剂。 2.溴化十六烷基吡啶在工业循环冷却水处理中用作杀菌剂、缓蚀剂。与柠檬醛复配能抑制若干致病真菌的生长。当20mg/L的柠檬醛加到溴化十六烷基吡啶中时,效果增加几倍,比酚高几百倍,被建议用于动物包括人的感染处理。它还能用作乳化剂。

用途


1.用于制药。表面活性剂,杀菌剂,乳化剂。

2.溴化十六烷基吡啶在工业循环冷却水处理中用作杀菌剂、缓蚀剂。与柠檬醛复配能抑制若干致病真菌的生长。当20mg/L的柠檬醛加到溴化十六烷基吡啶中时,效果增加几倍,比酚高几百倍,被建议用于动物包括人的感染处理。它还能用作乳化剂。

物化性质展开↓

外观与性状:
奶油色的,蜡质固体
熔点:
63-69 °C
水溶解性:
5 g/L (20 ºC)
存储条件/存储方法:

密封阴凉干燥保存。

稳定性相关:

常温常压下稳定。

其它信息:

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。

安全信息展开↓

包装等级:
III
风险类别:
6.1(b)
海关代码:
29333999
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R22;R26;R36/37/38
安全说明:
S26-S28-S36/37-S45-S36/37/39-S22
RTECS号:
UU4848000
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S28:接触皮肤之后,立即使用大量皂液洗涤。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:
危险标志:
Xi:Irritant

合成路线查看所有的合成路线

  • 110-86-1

    吡啶

  • +

  • 112-82-3

    溴代十六烷

  • ~10%

  • 140-72-7

    溴代十六烷基吡啶

化学图谱

  1. 溴代十六烷基吡啶红外图谱(IR1)

  2. 溴代十六烷基吡啶红外图谱(IR2)

  3. 溴代十六烷基吡啶红外图谱(IR3)

  4. 溴代十六烷基吡啶质谱(MS)

  5. 溴代十六烷基吡啶核磁图(1HNMR)

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毒理性展开↓

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
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

MSDS 展开↓

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

分子结构与计算化学数据展开↓

分子结构数据


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

计算化学数据


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

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