3-(4-Bromophenyl)-3-oxopropanenitrile 4-溴苯甲酰乙腈

CAS 4592-94-3 MFCD00996063

化学结构图

4592-94-3
SMILES: N#CCC(=O)c1ccc(Br)cc1

化学属性

Mol. FormulaC9H6BrNO
Mol. Weight224.06
Melting Point161-163°C
Boiling Point370°C at 760 mmHg
Density

别名和识别编码

Chemical Name3-(4-bromophenyl)-3-oxopropanenitrile
CAS Number4592-94-3
Alfabeta NameBROMOPHENYLOXOPROPANENITRILE 343()----
MDL NumberMFCD00996063
Synonym 3-(4-Bromophenyl)-3-oxopropanenitrile {LY} 3-(4-Bromophenyl)-3-oxopropanenitrile {} {LY} 3-(4-Bromophenyl)-3-oxopropanenitrile {} {} {LY} 3-(4-Bromophenyl)-3-oxopropanenitrile {} {} {} {LY} 3-(4-Bromophenyl)-3-oxopropanenitrile {} {} {} {} {LY} 3-(4-Bromophenyl)-3-oxopropanenitrile {} {} {} {} {} {LY} 3-(4-Bromophenyl)-3-oxopropanenitrile {} {} {} {} {} {} {LY} 3-(4-Bromophenyl)-3-oxopropanenitrile {} {} {} {} {} {} {} {LY} 3-(4-Bromophenyl)-3-oxopropanenitrile {} {} {} {} {} {} {} {} {LY} 3-(4-Bromophenyl)-3-oxopropanenitrile {} {} {} {} {} {} {} {} {} {LY} 3-(4-Bromophenyl)-3-oxopropanenitrile {} {} {} {} {} {} {} {} {} {} {LY} 3-(4-Bromophenyl)-3-oxopropanenitrile {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {LY} 3-(4-Bromophenyl)-3-oxopropanenitrile {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-(4-Bromophenyl)-3-oxopropanenitrile {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-(4-Bromophenyl)-3-oxopropanenitrile {} {} {} {} {} {} {} {} {} {}
Chemical Name Translation4-溴苯甲酰乙腈
PubChem Substance ID770312
LabNetwork Molecule IDLN00148163
InChIInChI=1S/C9H6BrNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
Canonical SMILESN#CCC(C1=CC=C(Br)C=C1)=O
EC Number
Beilstein Registry Number
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分类

  • {KO} Nitriles
  • {KO} Ketones
  • {SNA} Building Blocks, C8 to C9, Chemical Synthesis, Cyanides/Nitriles, Nitrogen Compounds, Organic Building Blocks

安全信息

Warnings IRRITANT
GHS Symbol
WGK Germany3
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
  • 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.....
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
Signal word Warning
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes Xi
Safety Statements
  • 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；
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
Storage condition -20°C {LY} -20°C {} {LY} -20°C {} {} {LY} -20°C {} {} {} {LY} -20°C {} {} {} {} {LY} -20°C {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}
UN Number
RTECS

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 Donors
0
H-bond Acceptors
2
Rotatable Bonds
2
LogP
2

其他信息

  • MOL 文件:4592-94-3.mol
  • Sigma Aldrich:4592-94-3(sigmaaldrich)
  • Hazard Note:Irritant

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. Nitrogen Compounds 氮化合物
  5. Cyanides/Nitriles - Nitrogen Compounds
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Nitrogen Compounds 氮化合物
  5. Cyanides/Nitriles - Nitrogen Compounds
  6. C8 to C9 - Cyanides/Nitriles

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