4-氯苯甲醚

4-氯苯甲醚 基本信息
CAS号 623-12-1 分子式 C7H7ClO
分子量 142.58300 精确质量  142.01900
PSA  9.23000 LogP  2.34860

基本信息 展开↓

CAS号:
623-12-1
3D弹球模型:
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分子式:
C7H7ClO
分子量:
142.58300
中文名称:
4-氯苯甲醚
英文名称:
4-Chloroanisole
中文别名:
4-氯苯甲醚;
对氯苯甲醚;
对氯茴香醚;
1-氯-4-甲氧基苯
英文别名:
4-Chloroanisole;
1-chloro-4-methoxybenzene
精确分子量/精确质量:
142.01900
极性分子表面积/PSA:
9.23000
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:
MFCD00000616
EINECS:
210-772-2
PubChem:
24849788
BRN:
1858901
InChI:
InChI=1/C7H7ClO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3

生产制备方法及用途展开↓

制备方法


以2-甲基苯酚为原料,用氯化硫氯化,在25~30℃反应得产品。

合成制备方法


以2-甲基苯酚为原料,用氯化硫氯化,在25~30℃反应得产品。

用途简介


2-甲基-4-氯苯酚是植物生长调节剂调果酸的中间体。

用途


2-甲基-4-氯苯酚是植物生长调节剂调果酸的中间体。

物化性质展开↓

外观与性状:
无色液体
密度:
1.164 g/mL at 25 °C(lit.)
熔点:
−18 °C(lit.)
沸点:
198-202 °C(lit.)
闪点:
173 °F
水溶解性:
immiscible
折射率:
n20/D 1.535(lit.)
存储条件/存储方法:

存放在密封容器内,并放在阴凉,干燥处。储存的地方必须远离氧化剂。

稳定性相关:

远离氧化物。

其它信息:

1.       性状:无色液体。

2.       密度(g/mL,25/4℃):1.164

3.       相对密度(20℃,4℃):1.201

4.       熔点(ºC):-18

5.       沸点(ºC,常压):197.5

6.       常温折射率(n20):1.5370

7.       折射率:1.535

8.       闪点(ºC):78

9.       常温折射率(n25):1.5338

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:不能溶于水。

安全信息展开↓

海关代码:
29093090
WGK_Germany:
3
德国有关水污染物质的分类清单
安全说明:
S23-S24/25
安全标志:
S23:不要吸入蒸汽。
S24/25:防止皮肤和眼睛接触。
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 106-48-9

    4-氯苯酚

  • +

  • 616-38-6

    碳酸二甲酯

  • ~98%

  • 623-12-1

    4-氯苯甲醚

  • 100-66-3

    苯甲醚

  • ~98%

  • 623-12-1

    4-氯苯甲醚

  • +

  • 766-51-8

    2-氯苯甲醚

  • 104-92-7

    4-溴苯甲醚

  • ~97%

  • 623-12-1

    4-氯苯甲醚

化学图谱

  1. 4-氯苯甲醚质谱(MS)

  2. 4-氯苯甲醚核磁图(13CNMR)

  3. 4-氯苯甲醚核磁图(1HNMR)

  4. 4-氯苯甲醚红外图谱(IR1)

  5. 4-氯苯甲醚Raman光谱

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毒理性展开↓

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 4-Chloroanisole 99% Material Safety Data Sheet
Synonym: 1-Chloro-4-Methoxybenzene
CAS: 623-12-1
Section 1 - Chemical Product   MSDS Name:4-Chloroanisole 99% Material Safety Data Sheet
Synonym:1-Chloro-4-Methoxybenzene

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
623-12-1 4-Chloroanisole 99% 210-772-2
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation. May cause chemical conjunctivitis and corneal damage.
Skin:
May cause irritation and dermatitis. May cause cyanosis of the extremities.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May cause central nervous system depression.
Inhalation:
May cause respiratory tract irritation. Aspiration may lead to pulmonary edema. Inhalation at high concentrations may cause CNS depression and asphixiation.
Chronic:
Effects may be delayed.

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.
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 breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
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. Use water spray to keep fire-exposed containers cool. Combustible liquid.
Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray to cool fire-exposed containers. 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:
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. Use a spark-proof tool. 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. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from sources of ignition. 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# 623-12-1: 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:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: light yellow or yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 198 - 202 deg C @ 760.00mmHg
Freezing/Melting Point: 18 deg C
Autoignition Temperature: Not applicable.
Flash Point: 78 deg C ( 172.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: immiscible
Specific Gravity/Density: 1.1640g/cm3
Molecular Formula: C7H7ClO
Molecular Weight: 142.58

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 623-12-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Chloroanisole - 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# 623-12-1: No information available.
Canada
CAS# 623-12-1 is listed on Canada's NDSL List.
CAS# 623-12-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 623-12-1 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:37.82

2、   摩尔体积(cm3/mol):125.3

3、   等张比容(90.2K):299.8

4、   表面张力(dyne/cm):32.6

5、   极化率(10-24cm3):14.99

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:1

5.互变异构体数量:无

6.拓扑分子极性表面积9.2

7.重原子数量:9

8.表面电荷:0

9.复杂度:77

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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  • 5633-57-8

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  • 3393-77-9

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