1,3-Dichloroacetone NBS*1,3-ELBT

CAS 534-07-6 MFCD00000937

化学结构图

534-07-6
SMILES: O=C(CCl)CCl

化学属性

Mol. FormulaC3H4Cl2O
Mol. Weight126.97
Melting PointNo Data Available
Boiling Point
Density1.383 g/mL at 25 °C(lit.)
Refractive index1.4400
Flash Point-
TSCAYes
Vapor Density4.38 (vs air)
Vapor Pressure<;0.1 mmHg ( 20 °C)
Solubility27.9 G/L (20 º C)

别名和识别编码

Chemical Name1,3-Dichloroacetone
CAS Number534-07-6
Alfabeta NameDICHLOROACETONE 13-,
MDL Number-
Synonym 1,3-Dichloro-2-propanone 1,3-Dichloroacetone {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}
PubChem Substance ID87567084
EC Number208-585-6
Beilstein Registry Number1,655
Merck Number3052
Chemical Name TranslationNBS*1,3-ELBT
Wiswesser Line NotationG1V1G
LabNetwork Molecule IDLN00168954
Reaxys-RN605456
InChIInChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
Canonical SMILESO=C(CCl)CCl
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分类

  • {uni_hamburg} no charge; ketone; 1fragment
  • {SNA} Building Blocks, C3 to C6, Carbonyl Compounds, Chemical Synthesis, Ketones, Organic Building Blocks
  • Building Blocks, C3 to C6, Carbonyl Compounds, Chemical Synthesis, Ketones, Organic Building Blocks

相关文献及参考

  • Merck 14 ,3052
  • Beil. 1 ,655
  • Fieser 2 ,109
  • Aldrich MSDS 1 , 601:D / Corp MSDS 1 (1), 1109:D / FT-IR 2 (1), 656:B / FT-IR 1 (1), 417:A / FT-NMR 1 (1), 650:C / IR-Spectra (3), 247:G / IR-Spectra (2), 221:D / NMR-Reference 2 (1), 380:D / RegBook 1 (1), 457:J / Sax 6 , 464 / Structure Index 1 , 65:A:5 / Vapor Phase 3 , 505:A
  • Successive reaction with a Grignard reagent and Li metal leads to 1-substituted cyclopropanols, which rearrange on thermolysis to ethyl ketones: Synthesis, 647 (1983):
  • The cyclization can also be induced by ethyl radicals, generated from ethylmagnesium bromide and FeCl3. This method is applicable only to 1-arylcyclopropanols: J. Org. Chem., 29, 2813 (1964); 43, 3602 (1978); Org. Synth. Coll., 5, 1058 (1973).
  • Formation of the acetal followed by treatment with NaNH2 provides a route to cyclopropenones: Tetrahedron, 48, 2045 (1992).
  • Short: II/14a Title: Molecular Constants: Diamagnetic Molecules Author: Demaison, J.; Dubrulle, A.; Hüttner, W.; Tiemann, E. Editor: Hellwege, K.-H.; Hellwege, A.M. Source: Landolt-Börnstein, New Series Volume: II/14a Page: 1-788 Year: 1982 Keyword: organic compounds; molecular constants; spectroscopy; microwave spectroscopy ISBN: 3-540-11365-7 ISBN: 978-3-540-11365-2 Internet Resource: DOI:10.1007/b19966 RefComment: 196 figs., XI
  • Short: II/2 Title: Magnetic Properties of Coordination and Organometallic Transition Metal Compounds Author: König, E. Editor: Hellwege, K.-H.; Hellwege, A.M. Source: Landolt-Börnstein, New Series Volume: II/2 Year: 1966 ISBN: 3-540-03593-1 ISBN: 978-3-540-03593-0 Internet Resource: DOI:10.1007/b19948 RefComment: 170 figs., XII, 578 pages. Hardcover Abstract: The data compiled refer to susceptibility measurements (susceptibility, Curie-constants, magnetic moments, transition temperatures) and ESR-measurements (g-fac

安全信息

Warnings 危化品目录(2015) IRRITANT
GHS Symbol
WGK Germany3
Hazard statements
  • H300+H310+H330
  • H314 Causes severe skin burns and eye damage 导致严重的皮肤灼伤和眼睛损伤
  • H341 Suspected of causing genetic defects 怀疑导致遗传性缺陷
Personal Protective Equipment Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
Hazard Codes T+
RTECSUC1430000
Precautionary statements
  • P303+P361+P353+P310+P363
  • 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。
  • 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。
  • 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。
  • P284 Wear respiratory protection.? 佩戴呼吸保护装置。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
  • P405 Store locked up. 上锁保管。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P301+P310
  • P302+P350
  • P262 Do not get in eyes, on skin, or on clothing. 不要接触眼睛,皮肤或衣服。
  • P403+P233
  • 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。
  • P304+P340+P310
  • P305+P351+P338+P310
  • P301+P330+P331+P310
Signal word Danger
UN Number 2649 UN2649 UN 3286 3/PG 2
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
  • R24 Toxic in contact with skin 与皮肤接触有毒
  • R26/28 Very toxic by inhalation and if swallowed 吸入及吞食都有剧毒
  • R68 Possible risk of irreversible effects 可能有不可挽回的作用的危险
  • R34 Causes burns 会导致灼伤
Safety Statements
  • 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;
  • S1 Keep locked up 上锁;
  • 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;
  • S28 After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer) 皮肤接触后,立即用大量…(由生产厂家指定)冲洗;
  • 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);
  • S20 When using do not eat or drink 使用时,不得进食,饮水;
  • 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;
  • S4 Keep away from living quarters 远离生活区;
  • S9 Keep container in a well-ventilated place 保持容器在通风良好的场所;
  • S27/28
Packing GroupII
Hazard Class6.1
Storage condition +4°C 2-8°C 4 4°C, Inert atmosphere 4℃ Refrigerator (+4°C) + Poison room {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {}
Restrict {} 剧毒化学品 危险品
TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 37500 ug/kg
TOXIC EFFECTS :
   Tumorigenic - equivocal tumorigenic agent by RTECS criteria
   Skin and Appendages - tumors
REFERENCE :
   CALEDQ Cancer Letters (Shannon, Ireland).  (Elsevier Scientific Pub. Ireland
   Ltd., POB 85, Limerick, Ireland)  V.1-    1975- Volume(issue)/page/year:
   48,197,1989

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 20 mg/kg
TOXIC EFFECTS :
   Behavioral - somnolence (general depressed activity)
REFERENCE :
   NTIS** National Technical Information Service.  (Springfield, VA 22161)
   Formerly U.S. Clearinghouse for Scientific & Technical Information.
   Volume(issue)/page/year: OTS0555373

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 18900 ug/kg
TOXIC EFFECTS :
   Sense Organs and Special Senses (Eye) - effect, not otherwise specified
   Behavioral - somnolence (general depressed activity)
REFERENCE :
   NTIS** National Technical Information Service.  (Springfield, VA 22161)
   Formerly U.S. Clearinghouse for Scientific & Technical Information.
   Volume(iss

TYPE OF TEST            : LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 29 mg/m3/2H
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   85GMAT "Toxicometric Parameters of Industrial Toxic Chemicals Under Single
   Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects,
   GKNT, 1982  Volume(issue)/page/year: -,44,1982

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 53 mg/kg
TOXIC EFFECTS :
   Sense Organs and Special Senses (Olfaction) - effect, not otherwise
   specified
   Sense Organs and Special Senses (Eye) - iritis
   Behavioral - somnolence (general depressed activity)
REFERENCE :
   NTIS** National Technical Information Service.  (Springfield, VA 22161)

TYPE OF TEST            : Mutation test systems - not otherwise specified
TEST SYSTEM             : Bacteria - Escherichia coli
DOSE/DURATION           : 300 ug/L
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 341,1,1994

TYPE OF TEST            : Gene conversion and mitotic recombination
TEST SYSTEM             : Yeast - Saccharomyces cerevisiae
DOSE/DURATION           : 1 ug/L
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 155,53,1985

TYPE OF TEST            : Micronucleus test
ROUTE OF EXPOSURE       : Multiple routes
TEST SYSTEM             : Non-mammalian species
DOSE/DURATION           : 50 ug/L
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 341,1,1994

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Bacteria - Salmonella typhimurium
DOSE/DURATION           : 1250 ng/plate
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 157,111,1985

TYPE OF TEST            : Sister chromatid exchange
TEST SYSTEM             : Rodent - hamster Lung
DOSE/DURATION           : 2 umol/L
REFERENCE :
   ENMUDM Environmental Mutagenesis.  (New York, NY)  V.1-9, 1979-87.  For
   publisher information, see EMMUEG.  Volume(issue)/page/year: 9,401,1987

TYPE OF TEST            : Sex chromosome loss and nondisjunction
ROUTE OF EXPOSURE       : Inhalation
TEST SYSTEM             : Insect - Drosophila melanogaster
DOSE/DURATION           : 100 pph/8M
REFERENCE :
   PREBA3 Proceedings of the Royal Society of Edinburgh, Section B.

其他信息

  • 蒸气密度:4.38 (vs air)
  • 急性毒性:吸入-大鼠 LC50: 29 毫克/立方米/2 小时; 吸入-小鼠 LC50: 27 毫克/立方米/2小时
  • 1,3-二氯丙酮价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/08/23 80045024 1,3-二氯丙酮(剧毒) 25g 280元 2010/06/21 173630500 1,3-二氯丙酮 1,3-Dichloroacetone 99% 50 GR 833元 2010/06/21 173632500 1,3-二氯丙酮 1,3-Dichloroacetone 99% 250 GR 3289元
  • 灭火剂:泡沫、二氧化碳、抗溶性泡沫、砂土。
  • 方法一:由1,3-二氯丙醇与重铬酸钠反应而得。
  • 上游原料:环氧氯丙烷 --> 重铬酸钠 --> 1,3-二氯丙醇
  • 职业标准:STEL 0.05 毫克/立方米
  • 用途一:是重要的医药、农药中间体,目前主要用于喹诺酮类抗菌药环丙氟哌酸的合成
  • 类别:有毒物品
  • 外观性质:无色结晶。
  • MSDS 信息:1,3-二氯丙酮(534-07-6).msds
  • 海关编码:29147090
  • 蒸气压:<;0.1 mm Hg ( 20 °C)
  • Sigma Aldrich:534-07-6(sigmaaldrich)
  • 用途二:作有机合成中间体。
  • 可燃性危险特性:明火可燃;受热分解产生氯化物气体;与氧化剂起作用
  • 图谱信息:1,3-二氯丙酮(534-07-6)红外图谱(IR2) 1,3-二氯丙酮(534-07-6)核磁图( 13 CNMR) 1,3-二氯丙酮(534-07-6)红外图谱(IR3) 1,3-二氯丙酮(534-07-6)质谱(MS) 1,3-二氯丙酮(534-07-6)核磁图( 1 HNMR) 1,3-二氯丙酮(534-07-6)Raman光谱 1,3-二氯丙酮(534-07-6)红外图谱(IR1)
  • 下游产品:尼扎替丁 --> 氟康唑 --> (2-(三氟甲基)噻唑-4-基) 甲胺 --> 5-氯-4-氯甲基-1,2,3-噻二唑 --> 法莫替丁 --> (S)-((2-胍基-4-噻唑基)甲基)异硫脲二盐酸盐 --> 3-(2-胍基-噻唑-4-基甲硫)-丙腈
  • 储运特性:库房通风低温干燥; 与氧化剂、食品添加剂分开存放
  • Acros Organics:1,3-二氯丙酮 1,3-Dichloroacetone,99%(534-07-6)
  • F:19
  • 毒性分级:高毒
  • Alfa Aesar:1,3-二氯丙酮,typically99% 1,3-Dichloroacetone, typically 99%(534-07-6)
  • MOL 文件:534-07-6.mol

系列性分类


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