2-硝基-4-氯苯甲醚

2-硝基-4-氯苯甲醚 基本信息
CAS号 89-21-4 分子式 C7H6ClNO3
分子量 187.58000 精确质量  187.00400
PSA  55.05000 LogP  2.78000

基本信息 展开↓

CAS号:
89-21-4
3D弹球模型:
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分子式:
C7H6ClNO3
分子量:
187.58000
中文名称:
2-硝基-4-氯苯甲醚
英文名称:
4-Chloro-2-nitroanisole
中文别名:
2-硝基-4-氯苯甲醚;
4-氯-1-甲氧基硝基苯;
4-氯-2-硝基苯甲醚
英文别名:
4-Chloro-2-nitroanisole;
3-Chloro-6-methoxy-1-nitrobenzene;
2-nitryl-4-chloroanisole;
2-NITRO-4-CHLOROANISOLE;
4-Chlor-2-nitro-anisol;
1-Methoxy-2-nitro-4-chlorobenzene;
p-Chloro-o-nitroanisole;
4-chloro-1-methoxy-2-nitro-benzene;
5-Chloro-2-methoxynitrobenzene;
4-chloro-2-nitro-anisole;
4-Chlor-2-nitro-1-methoxy-benzol;
Methyl-(4-chlor-2-nitro-phenyl)-aether
精确分子量/精确质量:
187.00400
极性分子表面积/PSA:
55.05000
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:
MFCD00024327
EINECS:
201-887-9
InChI:
InChI=1/C7H6ClNO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3

物化性质展开↓

外观与性状:
黄色-绿色固体
密度:
1.366 g/cm3
熔点:
97-99°C
沸点:
279.6ºC at 760 mmHg
闪点:
122.9ºC
折射率:
1.559

安全信息展开↓

海关代码:
2909309090
危险类别码:
R36/37/38
安全说明:
S26-S36/37/39
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。
:

合成路线查看所有的合成路线

  • 623-12-1

    4-氯苯甲醚

  • ~99%

  • 89-21-4

    2-硝基-4-氯苯甲醚

  • +

  • 89-64-5

    4-氯-2-硝基苯酚

  • 67-56-1

    甲醇

  • +

  • 41513-04-6

    2-溴-5-氯硝基苯

  • ~87%

  • 89-21-4

    2-硝基-4-氯苯甲醚

  • 623-12-1

    4-氯苯甲醚

  • ~85%

  • 89-21-4

    2-硝基-4-氯苯甲醚

  • +

  • 89-64-5

    4-氯-2-硝基苯酚

化学图谱

  1. 4-氯-2-硝基苯甲醚核磁图(13CNMR)

  2. 4-氯-2-硝基苯甲醚质谱(MS)

  3. 4-氯-2-硝基苯甲醚核磁图(1HNMR)

  4. 4-氯-2-硝基苯甲醚红外图谱(IR1)

  5. 4-氯-2-硝基苯甲醚红外图谱(IR2)

  6. 4-氯-2-硝基苯甲醚红外图谱(IR3)

  7. 4-氯-2-硝基苯甲醚Raman光谱

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MSDS 展开↓

Name: 4-Chloro-2-Nitroanisole 99+% Material Safety Data Sheet
Synonym: None known
CAS: 89-21-4
Section 1 - Chemical Product   MSDS Name:4-Chloro-2-Nitroanisole 99+% Material Safety Data Sheet
Synonym:None known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
89-21-4 4-Chloro-2-Nitroanisole 99+ 201-887-9
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
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:

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.
Extinguishing Media:
Use agent most appropriate to extinguish fire. 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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.
Storage:
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# 89-21-4: 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: Solid
Color: yellow-green
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 97.00 - 99.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H6ClNO3
Molecular Weight: 187.58

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 89-21-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Chloro-2-Nitroanisole - 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: Not available.
Risk Phrases:
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# 89-21-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 89-21-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 89-21-4 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2909309090

概述:
2909309090 其他芳香醚及其卤化衍生物、磺化、硝化衍生物(包括亚硝化衍生物)。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:5.5%。普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2909309090 other aromatic ethers and their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% 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:3

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积55

7.重原子数量:12

8.表面电荷:0

9.复杂度:171

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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