2-Fluorobenzoic Acid 邻氟苯甲酸

CAS 445-29-4 MFCD00002405

化学结构图

445-29-4
SMILES: O=C(O)c1ccccc1F

化学属性

TSCAT
Density1.46
Solubility微溶于热水，溶于醇、醚。
Mol. FormulaC7H5FO2
Mol. Weight140.11
Appearance white pwdr.
Melting Point122-125°C
Boiling Point244.7°C at 760 mmHg

别名和识别编码

Chemical Name2-Fluorobenzoic Acid
Alfabeta NameFLUOROBENZOICACID 2-
Synonym 2-Fluorobenzoic acid {LY} 2-Fluorobenzoic acid {} {LY} 2-Fluorobenzoic acid {} {} {LY} 2-Fluorobenzoic acid {} {} {} {LY} 2-Fluorobenzoic acid {} {} {} {} {LY} 2-Fluorobenzoic acid {} {} {} {} {} {LY} 2-Fluorobenzoic acid {} {} {} {} {} {} {LY} 2-Fluorobenzoic acid {} {} {} {} {} {} {} {LY} 2-Fluorobenzoic acid {} {} {} {} {} {} {} {} {LY} 2-Fluorobenzoic acid {} {} {} {} {} {} {} {} {} {LY} 2-Fluorobenzoic acid {} {} {} {} {} {} {} {} {} {} {LY} 2-Fluorobenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-Fluorobenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-Fluorobenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-Fluorobenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-Fluorobenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {
EC Number207-158-1
Beilstein Registry Number971265
PubChem Substance ID9935
Reaxys-RN971265
Chemical Name Translation邻氟苯甲酸
Wiswesser Line NotationQVR BF
LabNetwork Molecule IDLN00007939
InChIInChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
MDL NumberMFCD00002405
CAS Number445-29-4
Canonical SMILESO=C(O)C1=CC=CC=C1F
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分类

  • {Chemicalbook} 农药中间体: 杀菌剂中间体: 三唑类杀菌剂
  • {SNA} Aryl Fluorinated Building Blocks, Building Blocks, C7, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Fluorinated Building Blocks, Organic Building Blocks, Organic Fluorinated Building Blocks, Other Fluorinated Organic Building Blocks
  • Pharmaceuticals
  • Intermediates & Fine Chemicals
  • Aromatics
  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; carboxylic acid; 1fragment

产品应用

  • Meclofenamic Acid intermediate.

相关文献及参考

  • Vernier, W., et al.: Bioorg. Med. Chem., 18, 7144 (2010),
  • Freeman-Cook, K., et al.: J. Med. Chem., 53, 5895 (2010),
  • Short: III/35D2 Title: Nuclear Magnetic Resonance (NMR) Data: Chemical Shifts for Carbon-13, Part 2: Aromatic Compounds Author: Mikhova, B. Editor: Gupta, R.R.; Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/35D2 Year: 2005 Keyword: aromatic compounds; carbon-13; chemical shift; coupling constant; molecular structure ISBN: 978-3-540-20189-2 ISBN: 3-540-20189-0 Internet Resource: DOI:10.1007/b83345 RefComment: VIII, 291 p., Hardcover RefComment: Written for Science and engineers in the fields of physics, chemistry and physical chemistry who inted to use NMR to study the structure and the binding of molecules Abstract: Nuclear Magnetic Resonance (NMR) is based on the fact that certain nuclei exhibit a magnetic moment, orient by a magnetic field, and absorb characteristic frequencies in the radiofrequency part of the spectrum. The spectral lines of the nuclei are highly influenced by the chemical environment i.e. the structure and interaction of the molecules. NMR is now the leading technique and a powerful tool for the investigation of the structure and interaction of molecules. The present Landolt-Börnstein volume III/35 Nuclear Magnetic Resonance (NMR) Data is therefore of major interest to all scientists and engineers who intend to use NMR to study the structure and the binding of molecules. Volume III/35 "NMR-Data" is divided into several subvolumes and parts. Subvolume III/35A contains the nuclei 11B and 31P, subvolume III/35B contains the nuclei 19F and 15N, subvolume III/35C contains the nucleus 1H, subvolume III/35D contains the nucleus 13C, subvolume III/35E contains the nucleus 17O, and subvolume III/35G contains the nucleus 77Se. More nuclei will be presented later.
  • Short: III/5a Title: Structure Data of Organic Crystals: C ... C 13 Author: Schudt, E.; Weitz, G. Editor:

安全信息

Warnings IRRITANT
Signal word Warning
GHS Symbol
WGK Germany3
Safety Statements
  • S22 Do not breathe dust 不要吸入粉尘；
  • S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触；
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后，立即用大量水冲洗并征求医生意见；
  • S28 After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer) 皮肤接触后，立即用大量…（由生产厂家指定）冲洗；
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护；
  • S37 Wear suitable gloves 戴适当手套；
  • S37/39 Wear suitable gloves and eye/face protection 穿戴适当的手套和眼睛/面保护；
Risk Statements
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
  • R37/38 Irritating to respiratory system and skin 对呼吸系统和皮肤有刺激性
Precautionary statements
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P264+P265
  • P271 Use only outdoors or in a well-ventilated area.? 只能在室外或通风良好的地方使用。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P302+P352
  • P304+P340
  • P305+P351+P338
  • P319
  • P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
  • P332+P317
  • P337+P317
  • P362+P364
  • P403+P233
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
RTECSDH0250000
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes Xi 
TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 700 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und
   Pharmakologie.  (Berlin, Ger.) V.110-253, 1925-66.  For publisher
   information, see NSAPCC.  Volume(issue)/page/year: 183,427,1936

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 180 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems
   Laboratory, NIOSH Exchange Chemicals.  (Aberdeen Proving Ground, MD 21010)
   Volume(issue)/page/year: NX#01726

Storage condition 2-8°C {LY} 2-8°C {} {LY} 2-8°C {} {} {LY} 2-8°C {} {} {} {LY} 2-8°C {} {} {} {} {LY} 2-8°C {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {

其他信息

  • 海关编码:29163900
  • 方法一:其制备方法是以2-氨基苯甲酸为原料，在甲氧基乙基甲基醚溶剂中加入无水氟化氢和亚硝酸钠进行重氮化，回流3h，进行后处理得到成品。 2-氟苯甲酸是无色结晶，m.P.123～125℃，溶于苯、酮、醚等有机溶剂。 当2-氟苯甲酸与酰氯化剂如SOCl 2 、PCl 3 等反应，可得相应的2-氟苯甲酰氟(2-fluoro benzoyl chloride)。2-氟苯甲酰氯也是杀菌剂粉唑醇的中间体，结构式见图：
  • 下游产品:
  • 邻氟苯甲酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 F0035 2-氟苯甲酸 2-Fluorobenzoic Acid 500G 2850元 2014/06/02 F0035 2-氟苯甲酸 2-Fluorobenzoic Acid 25G 319元 2010/06/21 119360250 邻氟苯甲酸 2-Fluorobenzoic acid 99% 25 GR 329元
  • Acros Organics:邻氟苯甲酸 2-Fluorobenzoic acid, 99%(445-29-4)
  • Alfa Aesar:2-氟苯甲酸,98+% 2-Fluorobenzoic acid, 98+%(445-29-4)
  • TSCA:T
  • MSDS 信息:邻氟苯甲酸(445-29-4).msds
  • 图谱信息:邻氟苯甲酸(445-29-4)核磁图( 13 CNMR) 邻氟苯甲酸(445-29-4)红外图谱(IR2) 邻氟苯甲酸(445-29-4)质谱(MS) 邻氟苯甲酸(445-29-4)核磁图( 1 HNMR) 邻氟苯甲酸(445-29-4)红外图谱(IR3) 邻氟苯甲酸(445-29-4)红外图谱(IR1)
  • Sigma Aldrich:445-29-4(sigmaaldrich)
  • Hazard Note:Irritant
  • MOL 文件:445-29-4.mol
  • TCI Shanghai:2-氟苯甲酸 2-Fluorobenzoic Acid,>;98.0%(T)(445-29-4)
  • 外观性质:针状结晶。
  • 用途二:2-氟苯甲酸是杀菌剂粉唑醇的中间体。
  • 上游原料:氢氟酸 --> 邻氨基苯甲酸 --> 邻氟苯甲酰氯 --> 甲基醚 --> 粉唑醇 --> 苯甲酰氟
  • 用途一:用作医药、颜料和染料的中间体

系列性分类

  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Fluorinated Building Blocks 氟化物砌块
  4. Organic Fluorinated Building Blocks - Fluorinated Building Blocks
  5. Other Fluorinated Organic Building Blocks - Organic Fluorinated Building Blocks
  6. Aryl Fluorinated Building Blocks 芳基氟化物
  7. C7 - Aryl Fluorinated Building Blocks
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids - Carbonyl Compounds
  6. C7 - Carboxylic Acids
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Chemicals by Class 化学分类法
  4. Halogenated 卤化物 (氟氯溴碘)
  5. Fluoro 氟化物
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Aromatic acids
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids
  6. C6
  1. Organo Fluorine
  2. Fluorine

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