5-Chloro-3-Methyl-1-Phenyl-1H-Pyrazole-4-Carbaldehyde 5-氯-3-甲基-1-苯基-1H-吡唑-4-甲醛

CAS 947-95-5 MFCD00100755

化学结构图

947-95-5
SMILES: Cc1nn(-c2ccccc2)c(Cl)c1C=O

化学属性

Mol. FormulaC11H9ClN2O
Mol. Weight221
Melting Point143.0 to 148.0 deg-C
TSCANo

别名和识别编码

Chemical Name5-Chloro-3-Methyl-1-Phenyl-1H-Pyrazole-4-Carbaldehyde
Alfabeta NameCHLOROMETHYLPHENYLPYRAZOLECARBALDEHYDE H53114---------
MDL NumberMFCD00100755
PubChem Substance ID613027
CAS Number947-95-5
Synonym {uni_hamburg} AKOS BBS-00001388 5-CHLORO-3-METHYL-1-PHENYLPYRAZOLE-4-CARBALDEHYDE 5-Chloro-3-methyl-1-phenylpyrazole-4-carboxaldehyde 5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE 5-CHLORO-3-METHYL-1-PHENYLPYRAZOLE-4-CARBOXALDEHYDE 99% 5-CHLORO-3-METHYL-1-PHENYL-4-PYRAZOLECARBOXALDEHYDE 5-CHLORO-3-METHYL-1-PHENYL PYRAZOLE-4-ALLDEHYDE 1H-Pyrazole-4-carboxaldehyde, 5-chloro-3-methyl-1-phenyl- OTAVA-BB BB0111070359 AKOS B018718 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde 5-CHLORO-3-METHYL-1-PHENYL PYRAZOLE-4-ALDEHYDE 5-氯-3-甲基-1-苯基吡唑-4-甲醛 5-Chlor-3-methyl-1-phenylpyrazol-4-carboxaldehyd 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde 5-CHLORO-3-METHYL-1-PHENYLPYRAZOLE-4-CARBOXALDEHYDE 2-Phenyl-3-chloro-5-methyl-2H-pyrazole-4-carbaldehyde 5-CHLORO-4-FORMYL-3-METHYL-1-PHENYLPYRAZOLE
Chemical Name Translation5-氯-3-甲基-1-苯基-1H-吡唑-4-甲醛
Reaxys-RN167848
InChIInChI=1S/C11H9ClN2O/c1-8-10(7-15)11(12)14(13-8)9-5-3-2-4-6-9/h2-7H,1H3
LabNetwork Molecule IDLN00131664
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分类

  • {KO} ReacChlorides
  • {uni_hamburg} no charge; nitrogen heterocycle; carbocycle; aromatic; 5ring; 6ring; aldehyde; 1fragment
  • {KO} Aldehydes
  • Aldehydes, Building Blocks, C10-C12, C11, Carbonyl Compounds, Chemical Synthesis, Halogenated Heterocycles, Heterocyclic Building Blocks, Organic Building Blocks, Pyrazoles
  • {SNA} Aldehydes, Building Blocks, C10-C12, C10-C30+, C11, Carbonyl Compounds, Chemical Synthesis, Halogenated Heterocycles, Heterocyclic Building Blocks, Organic Building Blocks, Pyrazoles

相关文献及参考

  • Beil. 24 ,II,42
  • FT-IR 2 (3), 3497:A / Structure Index 1 , 371:C:1
  • Short: III/35D3 Title: Nuclear Magnetic Resonance (NMR) Data: Chemical Shifts for Carbon-13, Part 3: Heterocycles Author: Gupta, R.R.; Jain, M.; Lechner, M.D.; Mikhova, B.M. Editor: Gupta, R.R.; Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/35D3 Year: 2007 Keyword: C-13; NMR; carbon-13; chemical shifts; coupling constants; heterocycles; nuclear magnetic resonance ISBN: 978-3-540-29731-4 ISBN: 3-540-29731-6 Internet Resource: DOI: 10.1007/978-3-540-47067-0 RefComment: VIII, 342 p., 1 illus., 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. NMR is now a 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 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 B-11 and P-31, subvolume III/35B contains the nuclei F-19 and N-15, subvolume III/35C contains the nucleus H-1, subvolume III/35D contains the nucleus C-13, subvolume III/35E contains the nucleus O-17, and subvolume III/35G contains the nucleus Se-77. More nuclei are planned for future volumes.

安全信息

Warnings IRRITANT
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。
  • 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+P332+P313+P362+P364
  • P305+P351+P338
  • P305+P351+P338+P337+P313
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
Hazard Codes Xi
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
Safety Statements
  • S60 This material and its container must be disposed of as hazardous waste 该物质及其容器必须作为危险废物处置；
  • 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；
  • S37 Wear suitable gloves 戴适当手套；
  • S36 Wear suitable protective clothing 穿戴适当的防护服；
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

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
2

其他信息

  • MOL 文件:947-95-5.mol
  • Acros Organics:5-Chloro-3-methyl-1-phenylpyrazole-4-carboxaldehyde, 99%(947-95-5)
  • 5-氯-3-甲基-1-苯基吡唑-4-甲醛价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2010/06/21 333750050 5-氯-3-甲基-1-苯基吡唑-4-甲醛 5-Chloro-3-methyl-1-phenylpyrazole-4-carboxaldehyde 99% 5 GR 2893元
  • Sigma Aldrich:947-95-5(sigmaaldrich)

系列性分类

  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. Aldehydes - Carbonyl Compounds
  6. C10-C12 - Aldehydes
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Heterocyclic Building Blocks 杂环合成砌块
  4. Halogenated Heterocycles 卤代杂环
  5. Pyrazoles - Halogenated Heterocycles
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Heterocyclic Building Blocks 杂环合成砌块
  4. Pyrazoles 吡唑

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