trans-4-(4-Methoxyphenyl)-3-buten-2-one 反-4-(4-甲氧苯基)-3-丁烯-2-酮

CAS 3815-30-3 MFCD00017251

化学结构图

3815-30-3
SMILES: COc1ccc(/C=C/C(C)=O)cc1

化学属性

Mol. FormulaC11H12O2
Mol. Weight176.21
Melting Point72-74 °C

别名和识别编码

Chemical Nametrans-4-(4-Methoxyphenyl)-3-buten-2-one
CAS Number943-88-4
Alfabeta NameMETHOXYPHENYLBUTENONE 4432()------
MDL NumberMFCD00017251
Synonym 4-Methoxybenzylideneacetone 4-(p-Methoxyphenyl)-3-buten-2-one 对甲氧苯乙烯基甲基酮 Anisalacetone 反-4-(4-甲氧苯基)-3-丁烯-2-酮 Methyl p-methoxystyryl ketone p-Methoxybenzalacetone p-Methoxystyryl methyl ketone p-Methoxybenzylideneacetone Anisylidene acetone Methyl-p-methoxycinnamylketone 4-Methoxybenzalacetone
Chemical Name Translation反-4-(4-甲氧苯基)-3-丁烯-2-酮
Beilstein Registry Number1525535
InChIKeyWRRZKDVBPZBNJN-ONEGZZNKSA-N
LabNetwork Molecule IDLN00146002
PubChem Substance ID736889
InChIInChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+
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分类

  • Building Blocks, C11 to C12, Carbonyl Compounds, Chemical Synthesis, Ketones, Organic Building Blocks
  • {KO} Ketones
  • {SNA} Building Blocks, C11 to C12, Carbonyl Compounds, Chemical Synthesis, Ketones, Organic Building Blocks

相关文献及参考

安全信息

Warnings IRRITANT
GHS Symbol
WGK Germany3
Signal word Warning
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
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；
Hazard Codes Xi
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
RTECSEN0170000 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : >5 gm/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 13,456,1975

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : >5 gm/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 13,456,1975

药物吸收、分布、代谢与排泄(ADME)

Lipinski's Rule of 5
Y
H-bond Acceptors
2
Rotatable Bonds
4
H-bond Donors
0
LogP
1

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. Ketones - Carbonyl Compounds
  6. C11 to C12 - Ketones

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