3'-Fluoro-4'-methoxyacetophenone 3-氟-4-甲氧基苯乙酮

CAS 455-91-4 MFCD00026219

化学结构图

455-91-4
SMILES: COc1ccc(C(C)=O)cc1F

化学属性

Mol. FormulaC9H9FO2
Mol. Weight168.16
Boiling Point262.9 °C at 760 mmHg
Melting Point92-94°C
TSCANo
Flash Point147-148°C/20mm

别名和识别编码

Chemical Name3’-Fluoro-4’methoxyacetophenone
CAS Number455-91-4
Alfabeta NameFLUOROMETHOXYPHENYLETHANONE 1341()------
MDL NumberMFCD00026219
Synonym 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one {LY} 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one {} {LY} 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one {} {} {LY} 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one {} {} {} {LY} 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one {} {} {} {} {LY} 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one {} {} {} {} {} {LY} 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one {} {} {} {} {} {} {LY} 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one {} {} {} {} {} {} {} {LY} 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one {} {} {} {} {} {} {} {} {LY} 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one {} {} {} {} {} {} {} {} {} {LY} 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one {} {} {} {} {} {} {} {} {} {} {LY} 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one {} {} {} {} {} {} {} {} {} {} {} {LY} 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one {} {} {} {} {} {} {} {} {} {} {} {}
EC Number207-253-8
Beilstein Registry Number8(3)286
PubChem Substance ID96828
Reaxys-RN2084062
Chemical Name Translation3-氟-4-甲氧基苯乙酮
InChIKeyLQASUDVYVOFKNK-UHFFFAOYSA-N
InChIInChI=1S/C9H9FO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
LabNetwork Molecule IDLN00110417
Canonical SMILESCC(C1=CC=C(OC)C(F)=C1)=O
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分类

  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; ketone; ether; 1fragment
  • {SNA} Aryl Fluorinated Building Blocks, Building Blocks, C8-C12, C9, Carbonyl Compounds, Chemical Synthesis, Fluorinated Building Blocks, Ketones, Organic Building Blocks, Organic Fluorinated Building Blocks, Other Fluorinated Organic Building Blocks
  • {KO} Ketones

相关文献及参考

  • 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: EINECS Title: EINECS (European Inventory of Existing Commercial Chemical Substances) Source: Official Journal of the European Communities Volume: C 146 A (15.06.1990) Page: 1 Year: 1990 Internet Resource: http://ecb.jrc.ec.europa.e

安全信息

Warnings IRRITANT
Safety Statements
  • 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；
  • S36 Wear suitable protective clothing 穿戴适当的防护服；
  • 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
WGK Germany3
GHS Symbol
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+P350
  • P302+P352
  • P302+P352+P332+P313+P362+P364
  • P304+P340
  • P305+P351+P338
  • P305+P351+P338+P337+P313
  • P312 Call a POISON CENTER or doctor/physician if you feel unwell. 如果你感觉不适，呼叫解毒中心或医生/医师。
  • P319
  • P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
  • P332+P313
  • P332+P317
  • P337+P313
  • P337+P317
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
  • 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.....
Signal word Warning
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
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes Xi
Storage condition Store at room temperature {LY} Store at room temperature {} {LY} Store at room temperature {} {} {LY} Store at room temperature {} {} {} {LY} Store at room temperature {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}

药物吸收、分布、代谢与排泄(ADME)

Lipinski's Rule of 3
Y
Lipinski's Rule of 5
Y
H-bond Acceptors
2
Rotatable Bonds
2
H-bond Donors
0
LogP
1

其他信息

  • Sigma Aldrich:455-91-4(sigmaaldrich)
  • 3-氟-4-甲氧基苯乙酮价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 F0366 3'-氟-4'-甲氧基苯乙酮 3'-Fluoro-4'-methoxyacetophenone 5G 699元 2014/06/02 F0366 3'-氟-4'-甲氧基苯乙酮 3'-Fluoro-4'-methoxyacetophenone 25G 2100元 2010/05/25 A18972 3'-氟-4'-甲氧基苯乙酮, 99% 3'-Fluoro-4'-methoxyacetophenone, 99% 25g 2408元
  • TCI Shanghai:3'-氟-4'-甲氧基苯乙酮 3'-Fluoro-4'-methoxyacetophenone,>;98.0%(GC)(455-91-4)
  • Hazard Note:Irritant
  • MOL 文件:455-91-4.mol
  • 图谱信息:3-氟-4-甲氧基苯乙酮(455-91-4)红外图谱(IR2) 3-氟-4-甲氧基苯乙酮(455-91-4)核磁图( 13 CNMR) 3-氟-4-甲氧基苯乙酮(455-91-4)红外图谱(IR1) 3-氟-4-甲氧基苯乙酮(455-91-4)质谱(MS) 3-氟-4-甲氧基苯乙酮(455-91-4)核磁图( 1 HNMR)
  • MSDS 信息:3-Fluoro-4-methoxyacetophenone(455-91-4).msds
  • Alfa Aesar:3'-氟-4'-甲氧基苯乙酮,99% 3'-Fluoro-4'-methoxyacetophenone, 99%(455-91-4)

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. C8-C12 - Aryl Fluorinated Building Blocks
  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. Ketones - Carbonyl Compounds
  6. C9 - Ketones
  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 Ketones

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