Ethyl 4-Chloroacetoacetate 4-氯乙酰乙酸乙酯

CAS 638-07-3 MFCD00000939

化学结构图

638-07-3
SMILES: CCOC(=O)CC(=O)CCl

化学属性

Mol. FormulaC6H9ClO3
Mol. Weight164.59
Density1.218
Refractive index1.4500 to 1.4540
Boiling Point235.5°C at 760 mmHg
Flash Point105°C
TSCAYes
Melting Point-8°C
Solubility47.5 G/L (20 ºC)
Appearance 无色透明液体发，熔点-8℃，沸点103℃，密度 1.218 ;g/mL ;at 25 ;°C，折光率 n 20/D 1.452，闪点 206 ;°F
pH:A

别名和识别编码

Chemical NameEthyl 4-Chloroacetoacetate
CAS Number638-07-3
Synonym Ethyl 4-chloroacetoacetate {LY} Ethyl 4-chloroacetoacetate {} {LY} Ethyl 4-chloroacetoacetate {} {} {LY} Ethyl 4-chloroacetoacetate {} {} {} {LY} Ethyl 4-chloroacetoacetate {} {} {} {} {LY} Ethyl 4-chloroacetoacetate {} {} {} {} {} {LY} Ethyl 4-chloroacetoacetate {} {} {} {} {} {} {LY} Ethyl 4-chloroacetoacetate {} {} {} {} {} {} {} {LY} Ethyl 4-chloroacetoacetate {} {} {} {} {} {} {} {} {LY} Ethyl 4-chloroacetoacetate {} {} {} {} {} {} {} {} {} {LY} Ethyl 4-chloroacetoacetate {} {} {} {} {} {} {} {} {} {} {LY} Ethyl 4-chloroacetoacetate {} {} {} {} {} {} {} {} {} {} {} {LY} Ethyl 4-chloroacetoacetate {} {} {} {} {} {} {} {} {} {} {} {} {LY} Ethyl 4-chloroacetoacetate {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Ethyl 4-chloroacetoacetate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Ethyl 4-chloroacetoacetate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Ethyl 4-chloroacetoacetate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Ethyl 4-chloroacetoaceta
EC Number211-317-0
Beilstein Registry Number3,663
MDL NumberMFCD00000939
PubChem Substance ID87565964
Reaxys-RN1761275
Chemical Name Translation4-氯乙酰乙酸乙酯
LabNetwork Molecule IDLN00225762
InChIInChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
Canonical SMILESO=C(OCC)CC(CCl)=O
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分类

  • {SNA} Building Blocks, C6 to C7, Carbonyl Compounds, Chemical Synthesis, Esters, Organic Building Blocks
  • {uni_hamburg} no charge; ester; ketone; 1fragment
  • Building Blocks, C6 to C7, Carbonyl Compounds, Chemical Synthesis, Esters, Organic Building Blocks

相关文献及参考

  • Reacts at the 2-position with isocyanates in the presence of base to give 2-aminofuranone derivatives via a ketene N-acetal intermediate: Chem. Ber., 109, 212 (1976):
  • Acid-catalyzed reaction with phenols gives 3-(chloromethyl)coumarins, readily convertible to benzofuran-3-acetic acids: Heterocycles, 41, 647 (1995):
  • Short: III/38B
  • Short: EINECS
  • Isothiocyanates similarly give 2-aminothiophenones: J. Chem. Soc., Perkin 1, 1078 (1981).

安全信息

GHS Symbol
WGK Germany3
Hazard statements
  • H301 Toxic if swallowed 吞食有毒
  • H314 Causes severe skin burns and eye damage 导致严重的皮肤灼伤和眼睛损伤
Personal Protective Equipment Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Hazard Codes T
RTECSAK5110000
Precautionary statements
  • P260 Do not breathe dust/fume/gas/mist/vapours/spray. 不要吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • 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。
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西，喝水或吸烟。
  • 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。
  • P301+P310
  • P301+P310+P330
  • P301+P330+P331+P310
  • P303+P361+P353+P310+P363
  • P304+P340+P310
  • P305+P351+P338
  • P305+P351+P338+P310
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Signal word
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；
  • S45 In case of accident or if you feel unwell seek medical advice immediately (show the label where possible) 发生事故时或感觉不适时，立即求医（可能时出示标签）；
  • S36 Wear suitable protective clothing 穿戴适当的防护服；
  • 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；
  • S57 Use appropriate containment to avoid environmental contamination 使用适当容器避免环境污染；
  • S61 Avoid release to the environment. Refer to special instructions/safety data sheet 避免释放到环境中，参考特别指示/安全收据说明书；
Risk Statements
  • R51/53
  • R25 Toxic if swallowed 吞咽有毒
  • R34 Causes burns 会导致灼伤
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
UN Number 2922
Packing GroupIII
Hazard Class8/6.1
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 {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 150 mg/kg
TOXIC EFFECTS :
   Behavioral - somnolence (general depressed activity)
   Behavioral - tremor
   Skin and Appendages - hair
REFERENCE :
   NTIS** National Technical Information Service.  (Springfield, VA 22161)
   Formerly U.S. Clearinghouse for Scientific & Technical Information.
   Volume(issue)/page/year: OTS0555360

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 88 mg/kg
TOXIC EFFECTS :
   Behavioral - somnolence (general depressed activity)
   Behavioral - convulsions or effect on seizure threshold
   Lungs, Thorax, or Respiration - respiratory depression
REFERENCE :
   OYYAA2 Oyo Yakuri.  Pharmacometrics.  (Oyo Yakuri Kenkyukai, CPO Box 180,
   Sendai 980-91, Japan) V.1-    1967-  Volume(issue)/page/year: 33,695,1987

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 200 mg/kg
TOXIC EFFECTS :
   Behavioral - somnolence (general depressed activity)
   Behavioral - tremor
   Skin and Appendages - hair
REFERENCE :
   NTIS** National Technical Information Service.  (Springfield, VA 22161)
   Formerly U.S. Clearinghouse for Scientific & Technical Information.
   Volume(issue)/page/year: OTS0555360

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 108 mg/kg
TOXIC EFFECTS :
   Behavioral - somnolence (general depressed activity)
   Behavioral - convulsions or effect on seizure threshold
   Lungs, Thorax, or Respiration - respiratory depression
REFERENCE :
   OYYA

其他信息

  • 用途一:用作医药及农药的中间体
  • 图谱信息:4-氯乙酰乙酸乙酯(638-07-3)核磁图( 13 CNMR) 4-氯乙酰乙酸乙酯(638-07-3)红外图谱(IR1) 4-氯乙酰乙酸乙酯(638-07-3)红外图谱(IR2) 4-氯乙酰乙酸乙酯(638-07-3)质谱(MS) 4-氯乙酰乙酸乙酯(638-07-3)核磁图( 1 HNMR)
  • F:8-10-19-21
  • Alfa Aesar:4-氯乙酰乙酯,97% Ethyl 4-chloroacetoacetate, 97%(638-07-3)
  • 海关编码:29183000
  • 下游产品:2-(6-甲氧基-1-苯并呋喃-3-基)乙酸
  • TCI Shanghai:4-氯乙酰乙酸乙酯 Ethyl 4-Chloroacetoacetate,>;95.0%(GC)(638-07-3)
  • 4-氯乙酰乙酸乙酯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 C0911 4-氯乙酰乙酸乙酯 Ethyl 4-Chloroacetoacetate 500G 1800元 2014/06/02 C0911 4-氯乙酰乙酸乙酯 Ethyl 4-Chloroacetoacetate 25G 253元 2010/06/21 177642500 4-氯乙酰乙酸乙酯 Ethyl 4-chloroacetoacetate 98% 250 GR 954元
  • MOL 文件:638-07-3.mol
  • Sigma Aldrich:638-07-3(sigmaaldrich)
  • 上游原料:乙醇 --> 氯 --> 二乙烯酮 --> 甲烷
  • 用途二:医药中间体。
  • 检测方法:GC,NMR
  • Acros Organics:4-氯代乙酰乙酸乙酯 Ethyl 4-chloroacetoacetate, 98%(638-07-3)
  • MSDS 信息:Ethyl 4-chloro-3-oxobutanoate(638-07-3).msds

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. Esters - Carbonyl Compounds
  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. Esters - Carbonyl Compounds
  6. C6 to C7 - Esters
  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. Esters
  6. C2 to C5

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