4-正戊氧基苯甲酰氯

4-正戊氧基苯甲酰氯 基本信息
CAS号 36823-84-4 分子式 C12H15ClO2
分子量 226.69900 精确质量  226.07600
PSA  26.30000 LogP  3.63460

基本信息 展开↓

CAS号:
36823-84-4
3D弹球模型:
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分子式:
C12H15ClO2
分子量:
226.69900
中文名称:
4-正戊氧基苯甲酰氯
英文名称:
4-N-PENTYLOXYBENZOYL CHLORIDE
中文别名:
4-正戊氧基苯甲酰氯;
对戊氧基苯甲酰氯
英文别名:
4-N-PENTYLOXYBENZOYL CHLORIDE;
4-pentoxybenzoyl chloride
精确分子量/精确质量:
226.07600
极性分子表面积/PSA:
26.30000
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:
MFCD00041723
EINECS:
253-230-0
BRN:
2937454
InChI:
The Key: IBQDPNHVFRFCFK-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
透明无色至淡黄色液体
密度:
1.101g/cm3
熔点:
160ºC
沸点:
324.5ºC at 760mmHg
闪点:
120.5ºC
折射率:
1.542-1.544
存储条件/存储方法:

密封、阴凉、干燥、通风保存

稳定性相关:

常规情况下不会分解,没有危险反应

其它信息:

1.       性状:液体

2.       密度(g/mL,20):1.087

3.       相对蒸汽密度(g/mL,空气=1): 未确定

4.       熔点(ºC):未确定

5.       沸点(ºC,常压): 未确定

6.       沸点(ºC,18mm hg):未确定

7.       折射率:未确定

8.       闪点(ºC):未确定

9.       比旋光度(º):未确定

10.    自燃点或引燃温度(ºC): 未确定

11.    蒸气压(kPa,25ºC):未确定

12.    饱和蒸气压(kPa,60ºC): 未确定

13.    燃烧热(KJ/mol):未确定

14.    临界温度(ºC):未确定

15.    临界压力(KPa):未确定

16.    油水(辛醇/水)分配系数的对数值:未确定

17.    爆炸上限(%,V/V):未确定

18.    爆炸下限(%,V/V):未确定

19.    溶解性:与水反应

安全信息展开↓

包装等级:
II
海关代码:
2918990090
危险类别码:
R34
安全说明:
45-36/37/39-26
危险标志:
C: Corrosive;

合成路线查看所有的合成路线

  • 15872-41-0

    4-正戊氧基苯甲酸

  • ~93%

  • 36823-84-4

    4-正戊氧基苯甲酰氯

  • 628-17-1

    1-碘戊烷

  • 36823-84-4

    4-正戊氧基苯甲酰氯

  • 99-76-3

    尼泊金甲酯

  • 36823-84-4

    4-正戊氧基苯甲酰氯

毒理性展开↓

生态数据:

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: 4-Pentyloxybenzoyl Chloride 99% (Titr.) Material Safety Data Sheet
Synonym: None
CAS: 36823-84-4
Section 1 - Chemical Product   MSDS Name:4-Pentyloxybenzoyl Chloride 99% (Titr.) Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
36823-84-4 Benzoyl Chloride, 4-(Pentyloxy)- ca 100 253-230-0
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.Moisture sensitive.Lachrymator (substance which increases the flow of tears).
Potential Health Effects
Eye:
Lachrymator (substance which increases the flow of tears). Causes eye irritation and possible burns.
Skin:
Causes skin irritation and possible burns.
Ingestion:
May cause severe gastrointestinal tract irritation with nausea, vomiting and possible burns. The toxicological properties of this substance have not been fully investigated.
Inhalation:
The toxicological properties of this substance have not been fully investigated. Causes respiratory tract irritation with possible burns.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Do NOT allow victim to rub eyes or keep eyes closed.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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. Use water spray to keep fire-exposed containers cool. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
If water is the only media available, use in flooding amounts. DO NOT USE WATER! Do NOT get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Use dry chemical, CO2 or dirt.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Provide ventilation. Do not get water inside containers.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Do not allow contact with water. Keep from contact with moist air and steam.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.

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# 36823-84-4: 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: Liquid
Color: colorless
Odor: chlorine-like
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 160 deg C @ 6.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: > 109 deg C (> 228.20 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: May decompose.
Specific Gravity/Density: 1.087
Molecular Formula: C12H15ClO2
Molecular Weight: 226.70

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, moisture, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Moisture, alcohols, strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Hydrogen chloride, phosgene, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 36823-84-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Benzoyl Chloride, 4-(Pentyloxy)- - Not listed by ACGIH, IARC, or NTP.

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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 36823-84-4: No information available.
Canada
CAS# 36823-84-4 is listed on Canada's NDSL List.
CAS# 36823-84-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 36823-84-4 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2918990090

概述:
2918990090. 其他含其他附加含氧基羧酸(包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物). 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:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

分子结构与计算化学数据展开↓

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:2

4.可旋转化学键数量:6

5.互变异构体数量:无

6.拓扑分子极性表面积26.3

7.重原子数量:15

8.表面电荷:0

9.复杂度:186

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:1

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