3-(三氟甲氧基)苯甲酸

3-(三氟甲氧基)苯甲酸 基本信息
CAS号 1014-81-9 分子式 C8H5F3O3
分子量 206.11900 精确质量  206.01900
PSA  46.53000 LogP  2.28340

基本信息 展开↓

CAS号:
1014-81-9
3D弹球模型:
立即前往扯扯看
分子式:
C8H5F3O3
分子量:
206.11900
中文名称:
3-(三氟甲氧基)苯甲酸
英文名称:
3-(Trifluoromethoxy)benzoic acid
中文别名:
3-(三氟甲氧基)苯甲酸;
间三氟甲氧基苯甲酸
英文别名:
3-(Trifluoromethoxy)benzoic acid;
3-trifluoromethyloxybenzoic acid;
3-(Trifluoromethoxy)benzoic Acid;
α,α,α-Trifluoro-m-anisic Acid;
3-(Trifluoromethoxy)benzoicacid;
3-Trifluormethoxy-benzoesaeure;
3-trifluoromethoxy benzoic acid
精确分子量/精确质量:
206.01900
极性分子表面积/PSA:
46.53000
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:
MFCD00041501
EINECS:
213-802-2
PubChem:
24854735
BRN:
2579574
InChI:
InChI=1/C7H2ClF4NO2/c8-4-1-3(7(10,11)12)2-5(6(4)9)13(14)15/h1-2H

物化性质展开↓

外观与性状:
白色粉末
密度:
1.447 g/cm3
熔点:
89-92 °C(lit.)
沸点:
243.8ºC at 760 mmHg
闪点:
101.2ºC
折射率:
1.477
蒸汽压:
0.25mmHg at 25°C
存储条件/存储方法:

保持容器密封,储存在阴凉,干燥的地方 

稳定性相关:

常温常压下稳定,避免氧化物接触

其它信息:

1.      性状:未确定

2.      密度(g/mL,25):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):89-92

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,18mmHg):未确定

7.      折射率(n20/D:未确定

8.      闪点(ºF):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:
2918990090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
S26-S36-S37/39
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。
S36:穿戴合适的防护服装。
:
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 124-38-9

    二氧化碳

  • +

  • 2252-44-0

    3-三氟甲氧基溴苯

  • ~87%

  • 1014-81-9

    3-(三氟甲氧基)苯甲酸

化学图谱

  1. 3-三氟甲氧基苯甲酸质谱(MS)

  2. 3-三氟甲氧基苯甲酸红外图谱(IR1)

  3. 3-三氟甲氧基苯甲酸红外图谱(IR2)

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毒理性展开↓

生态数据:

对水是稍微有害的,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储存

MSDS 展开↓

Name: 3-(Trifluoromethoxy)benzoic acid, 99+% (titr.) Material Safety Data Sheet
Synonym:
CAS: 1014-81-9
Section 1 - Chemical Product MSDS Name: 3-(Trifluoromethoxy)benzoic acid, 99+% (titr.) Material Safety Data Sheet
Synonym:

SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1014-81-9 3-(Trifluoromethoxy)benzoic acid, 99+% 99+% 213-802-2
+++++
Hazard Symbols: XI
SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated. Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation.
Chronic:
Not available.
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:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. Get medical aid if cough or other symptoms appear.
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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical 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.
SECTION 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
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. Exposure Limits CAS# 1014-81-9: Personal Protective Equipment
Eyes:
Wear chemical splash goggles.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear a chemical apron.
Respirators:
A NIOSH/MSHA approved air purifying dust or mist respirator or European Standard EN 149.
SECTION 9 - PHYSICAL AND CHEMICAL PROPERTIES
Physical State: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 86.0 - 88.0 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: C8H5F3O3
Molecular Weight: 206.12
SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong acids, strong bases, strong reducing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported.
SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 1014-81-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(Trifluoromethoxy)benzoic acid, 99+% - 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 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 1014-81-9: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 1014-81-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 1014-81-9 is not listed on the TSCA inventory. It is for research and development use only.
SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 9/02/1997 Revision #2 Date: 3/18/2003 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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↓

分子结构数据


1、   摩尔折射率:40.31

2、   摩尔体积m3/mol142.3

3、   等张比容90.2K349.6

4、   表面张力dyne/cm36.4

5、   介电常数:不可用

6、   偶极距10-24cm3:不可用

7、   极化率:15.98

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:1

3.氢键受体数量:6

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积46.5

7.重原子数量:14

8.表面电荷:0

9.复杂度:214

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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