1014-81-9 (3-(三氟甲氧基)苯甲酸,3-(Trifluoromethoxy)benzoic acid)

CAS号:
1014-81-9
中文名称:
3-(三氟甲氧基)苯甲酸
英文名称:
3-(Trifluoromethoxy)benzoic acid
安全信息:
分子式:
C8H5F3O3
分子量:
206.118713140488

3-(三氟甲氧基)苯甲酸(1014-81-9)名称与标识符

名称

中文别名:
3-(三氟甲氧基)苯甲酸;间三氟甲氧基苯甲酸;3-(Trifluoromethoxy)benzoic Acid 3-(三氟甲氧基)苯甲酸;3-(三氟甲基)苯乙酸;3-三氟甲氧基苯甲酸;δN-苄氧基羰基阿利克仑;苯甲酸,3-(三氟甲氧基)-;3-(三氟甲氧基)苯甲酸 25G;3-(三氟甲氧基)苯甲酸,99%;
英文别名:
3-(Trifluoromethoxy)benzoic acid;M-(TRIFLUOROMETHOXY)BENZOIC ACID;m-Trifluoromethoxybenzoic acid;3-Trifluormethoxy-benzoesaeure;3-trifluoromethoxy benzoic acid;3-trifluoromethyloxybenzoic acid;α,α,α-Trifluoro-m-anisic Acid;m-Anisicacid, a,a,a-trifluoro- (6CI,7CI,8CI);RARECHEM AL BO 0437;TIMTEC-BB SBB006595;a,a,a-Trifluoro-m-anisic acid;Room trifluoromethoxy benzoic acid;Benzoic acid, 3-(trifluoromethoxy)-;3-(Trifluoromethoxy)benzoicacid97%;3-(Trifluoromethoxy)benzoic acid 97%;3-(TRIFLUOROMETHOXY)BENZOIC ACID, 99+%;3-trifluoromethoxybenzoic acid;3-(Trifluoromethoxy)benzoicacid;alpha,alpha,alpha-Trifluoro-m-anisic Acid;3-Carboxy-alpha,alpha,alpha-trifluoroanisole;3-Trifluoromethoxy-benzoic acid;OKPFIWIMBJNFSE-UHFFFAOYSA-N;PubChem4590;KSC489O1N;3-trifluoro;W-108915;CL8097;EN300-96355;AKOS002663546;FT-0613903;EINECS 213-802-2;T2383;SCHEMBL496275;SY016224;F0293-0013;3-(Trifluoromethoxy)benzoic acid;AC-4014;AM20060102;MFCD00041501;DS-1084;DTXSID00143906;1014-81-9;3-(Trifluoromethoxy)benzoic acid, 97%;3-Carboxy-A,A,A-trifluoroanisole;CS-W008406;3-(trifluoromethoxy)-benzoic acid;3-(Trifluoromethoxy)benzoic acid #;NS00015788;3-[(trifluoromethyl)oxy]benzoic acid;BS-4164;CHEMBL69854;STK503670;ALBB-006015;DB-021754;

标识符

MDL:
MFCD00041501
InChIKey:
OKPFIWIMBJNFSE-UHFFFAOYSA-N
Inchi:
1S/C8H5F3O3/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
SMILES:
FC(OC1C=CC=C(C(=O)O)C=1)(F)F
BRN:
2579574

3-(三氟甲氧基)苯甲酸(1014-81-9)物化性质

实验特性

  • LogP : 2.28340
  • PSA : 46.53000
  • 折射率 : 1.477
  • 沸点 : 203°C (rough estimate)
  • 熔点 : 90.0 to 94.0 deg-C
  • 闪点 : 101.2 °C
  • 颜色与性状 : 未确定。
  • 溶解性 : 未确定
  • 密度 : 1.4251 (estimate)

计算特性

  • 精确分子量 : 206.01900
  • 氢键供体数量 : 1
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 2
  • 同位素质量 : 206.019079
  • 重原子数量 : 14
  • 复杂度 : 214
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 3.2
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 46.5

3-(三氟甲氧基)苯甲酸(1014-81-9)国际标准相关数据

EINECS:
213-802-2

3-(三氟甲氧基)苯甲酸(1014-81-9)海关数据

海关编码:
2918990090
海关数据:

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

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%

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3-(三氟甲氧基)苯甲酸(1014-81-9)上下游

3-(三氟甲氧基)苯甲酸(1014-81-9)参考资料

Reaxys RN:
2579574
Beilstein:
213-802-2
PubChem CID:

3-(三氟甲氧基)苯甲酸(1014-81-9) MSDS

基础信息

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 NamecontentEINECS#
1014-81-93-(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