3-(4-甲氧基苯基）吡唑

3-(4-甲氧基苯基）吡唑 基本信息
CAS号 27069-17-6 分子式 C10H10N2O
分子量 174.19900 精确质量 　174.07900
PSA 　37.91000 LogP 　2.08530
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目录
基本信息 物化性质 安全信息 合成路线 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
27069-17-6
3D弹球模型：
立即前往扯扯看
分子式：
C10H10N2O
分子量：
174.19900
中文名称：
3-(4-甲氧基苯基）吡唑
英文名称：
5-(4-methoxyphenyl)-1H-pyrazole
中文别名：
3-(4-甲氧基苯基）吡唑;
3-(4-甲氧基苯基)-1H-吡唑;
3-(4-甲氧基苯基)吡唑
英文别名：
5-(4-methoxyphenyl)-1H-pyrazole;
3-(4-methoxyphenyl)pyrazole;
3-(4-Methoxyphenyl)pyrazole;
3-(4-Methoxyphenyl)-1H-pyrazole;
3-(4-methoxyphenyl)-1H-pyrazole;
3-(p-anisyl)-1H-pyrazole;
3(5)-(4-methoxyphenyl)pyrazole;
4-methoxy-1-pyrazol-3-ylbenzene
精确分子量/精确质量：
174.07900
极性分子表面积/PSA：
37.91000
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。
InChI：
The Key: QUSABYOAMXPMQH-UHFFFAOYSA-N

物化性质展开↓

外观与性状：
白色至淡黄色结晶粉末
密度：
1.159g/cm3
熔点：
127-130ºC
沸点：
185ºC (0.6 mmHg)
闪点：
135.9ºC
折射率：
1.58
蒸汽压：
1.97E-05mmHg at 25°C
存储条件/存储方法：

放入紧密的贮藏器内，储存在阴凉，干燥的地方

稳定性相关：

避免接触强氧化剂

其它信息：

1.       性状： 未确定

2.       密度（g/mL,25/4℃）：未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：127-130

5.       沸点（ºC,0.6mmhg）：185

6.       沸点（ºC,5.2kPa）：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：未确定

安全信息展开↓

海关代码：
2933199090
危险类别码：
R36/37/38
安全说明：
37/39-26
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。
:
危险标志：
Xn: Harmful;Xi: Irritant;

合成路线查看所有的合成路线

  • 115270-35-4

    (E)-3-butoxy-1-(4-methoxyphenyl)prop-2-en-1-one

  • →

    ~88%

  • 27069-17-6

    3-(4-甲氧基苯基）吡唑

  • 62358-88-7

    1-(p-anisyl)-3,3-diethoxyprop-1-yne

  • →

    ~63%

  • 27069-17-6

    3-(4-甲氧基苯基）吡唑

  • 1072-63-5

    1-乙烯基咪唑

  • +

  • 123-11-5

    对甲氧基苯甲醛

  • →

    ~63%

  • 27069-17-6

    3-(4-甲氧基苯基）吡唑

MSDS 展开↓

Name: 3-(4-Methoxyphenyl)pyrazole 99+% Material Safety Data Sheet
Synonym: None
CAS: 27069-17-6
Section 1 - Chemical Product   MSDS Name:3-(4-Methoxyphenyl)pyrazole 99+% Material Safety Data Sheet
Synonym:None
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
27069-17-6 3-(4-Methoxyphenyl)pyrazole 99+ unlisted
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. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
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. Use with adequate ventilation.
Minimize dust generation and accumulation. 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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 27069-17-6: 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: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 185 deg C @ .60mmHg
Freezing/Melting Point: 130.00 - 131.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H10N2O
Molecular Weight: 174.20
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, dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 27069-17-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(4-Methoxyphenyl)pyrazole - 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# 27069-17-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 27069-17-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 27069-17-6 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：2933199090

概述：
2933199090. 其他结构上有非稠合吡唑环化合物. 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
摘要/Summary：
2933199090. other compounds containing an unfused pyrazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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：50.04

2、   摩尔体积（m3/mol）：150.2

3、   等张比容（90.2K）：391.0

4、   表面张力（dyne/cm）：45.8

5、   极化率（10-24cm3）：19.84

计算化学数据

1.疏水参数计算参考值（XlogP）:1.8

2.氢键供体数量:1

3.氢键受体数量:2

4.可旋转化学键数量:2

5.互变异构体数量:2

6.拓扑分子极性表面积37.9

7.重原子数量:13

8.表面电荷:0

9.复杂度:155

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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