Dichloroacetic acid 二氯乙酸

CAS 79-43-6 MFCD00004223

化学结构图

79-43-6
SMILES: O=C(O)C(Cl)Cl

化学属性

Mol. FormulaC2H2Cl2O2
Mol. Weight129
Density1.563
Refractive index1.4630 to 1.4680
Flash Point170°C(lit.)
TSCAYes
Boiling Point193°C(lit.)
Melting Point9-11
Vapor Density4.5 (vs air)
Vapor Pressure0.19 mmHg ( 20 °C)
Solubility可溶
pH:A

别名和识别编码

Chemical NameDichloroacetic acid
CAS Number79-43-6
PubChem Substance ID87567003
Beilstein Registry Number2,202
MDL NumberMFCD00004223
Synonym 2,2-Dichloroacetic acid 2,2,-dichloroethanoicacid 二氯乙酸 溶液 dichlorethanoicacid 二氯乙酸去保护溶液(0.36M 二氯乙酸的甲苯溶液) dca(acid) Dichloressigsäure Urner's liquid dichloroacetic 二氯乙酸标准溶液 DICHLOROACETIC ACID acidedichloracetique BICHLOROACETIC ACID dichloro-acetic acid DKhUK 二氯乙酸; 二氯醋酸 二氯乙酸, 99% dichloroethanoic acid dichloraceticacid DCA (acid) 二氯乙酸 Dichlorethanoic acid DCAA DICHLOROETHANOIC ACID DCA Dichloracetic acid 去保护溶液(0.36M 二氯乙酸的甲苯溶液) Dichloroethanoic acid acetic acid, dichloro-
EC Number201-207-0
Reaxys-RN1098596
Merck Number3050
Chemical Name Translation二氯乙酸
Wiswesser Line NotationQVYGG
LabNetwork Molecule IDLN00197210
InChIInChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
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分类

  • {SNA} All alphabetically sorted, Alphabetical Index of Analytical Standards, Analytical Standards, Analytical/Chromatography, Applications, Bioactive Small Molecules, Chromatography, D, D-DIF, DIA - DIC, Disinfection Byproducts, Disinfec
  • {SNA} Acids,

产品应用

  • 用于有机合成和药物制造。

相关文献及参考

  • Moderately strong acid which has been recommended for the catalysis of mixed acetal formation by reaction of alcohols with Ethyl­ vinyl­ ether, A15691. Has also been used as an acid catalyst and deprotecting agent in various other applications including peptide synthesis.
  • Short: II/19b
  • Beilstein:2,202

安全信息

GHS Symbol
WGK Germany2
Hazard Codes C,N
Hazard statements
  • H225 Highly flammable liquid and vapour 高度易燃液体和蒸气
  • H290 May be corrosive to metals 可能腐蚀金属。
  • H304 May be fatal if swallowed and enters airways 吞食和进入呼吸道可能致命
  • H311 Toxic in contact with skin 皮肤接触中毒
  • H314 Causes severe skin burns and eye damage 导致严重的皮肤灼伤和眼睛损伤
  • H315 Causes skin irritation 会刺激皮肤
  • H318 Causes serious eye damage 严重伤害眼睛
  • H336 May cause drowsiness or dizziness 肯能导致嗜睡或头晕
  • H351 Suspected of causing cancer 怀疑致癌
  • H361d Suspected of damaging the unborn child 怀疑对未出生婴儿造成伤害
  • H373 May causes damage to organs through prolonged or repeated exposure 长期或频繁接触可能会损伤器官
  • H400 Verytoxictoaquaticlife 对水生生物毒性非常大。
Personal Protective Equipment Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Signal word
Safety Statements
  • 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;
  • 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;
  • S36/37 Wear suitable protective clothing and gloves 穿戴适当的防护服和手套;
  • S62 If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label where possible 吞食后不要催吐:立即求医并出示该容器或标签;
  • S16 Keep away from sources of ignition - No smoking 远离火源,禁止吸烟;
Risk Statements
  • R35 Causes severe burns 会导致严重灼伤
  • R50 Very toxic to aquatic organisms 对水生生物极毒
  • R11 Highly flammable 非常易燃
  • R36/38 Irritating to eyes and skin 对眼睛和皮肤有刺激性
  • R48/20
  • R63 Possible risk of harm to the unborn child 可能危害未出生婴儿
  • R65 Harmful: may cause lung damage if swallowed 若吞咽可能伤害肺部器官
  • R67 Vapours may cause drowsiness and dizziness 蒸汽可能导致嗜睡和昏厥
  • R40 Limited evidence of a carcinogenic effect 有限证据表明其致癌作用
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
Precautionary statements
  • P201 Obtain special instructions before use. 使用前获取专门指示。
  • P202 Do not handle until all safety precautions have been read and understood. 已阅读并理解所有的安全预防措施之前,切勿操作。
  • P210 Keep away from heat/sparks/open flames/hot surfaces. — No smoking. 远离热源/火花/明火/热的表面。——禁止吸烟。
  • P234 Keep only in original container. 只保留在原来的容器中。
  • 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。
  • P273 Avoid release to the environment. 避免释放到环境中。
  • 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+P330+P331+P310
  • P303+P361+P353
  • P303+P361+P353+P310+P363
  • P304+P340
  • P304+P340+P310
  • P305+P351+P338
  • P305+P351+P338+P310
  • P308+P311
  • P310 Immediately call a POISON CENTER or doctor/physician. 立即呼救解毒中心或医生/医师。
  • P390 Absorb spillage to prevent material damage. 吸收溢出物,防止重大损害。
  • P391 Collect spillage. Hazardous to the aquatic environment 收集对水环境有危害的泄漏物。
  • P405 Store locked up. 上锁保管。
  • P406 Store in corrosive resistant/… container with a resistant inner liner. 存放在耐腐蚀/具有耐性的内衬容器。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
RTECSAG6125000
UN Number 1764
Storage condition 0-6°C Hygroscopic 本系列有机溶液标准物质需在低温(<10℃)及避光条件下存放,其中二氯乙酸/甲叔丁醚,三氯乙酸/甲叔丁醚有机溶液标准物质需在-10℃下避光条件下存放 密封干燥保存。
Packing GroupII
Hazard Class8
Warnings 危化品目录(2015)
TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 427 gm/kg/61W-C
TOXIC EFFECTS :
   Tumorigenic - Carcinogenic by RTECS criteria
   Liver - tumors
REFERENCE :
   TXAPA9 Toxicology and Applied Pharmacology.  (Academic Press, Inc., 1 E.
   First St., Duluth, MN 55802) V.1-    1959-  Volume(issue)/page/year:
   90,183,1987

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 100 gm/kg/2Y-C
TOXIC EFFECTS :
   Tumorigenic - Carcinogenic by RTECS criteria
   Liver - tumors
REFERENCE :
   TXCYAC Toxicology.  (Elsevier Scientific Pub. Ireland, Ltd., POB 85,
   Limerick, Ireland) V.1-    1973-  Volume(issue)/page/year: 114,207,1996

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 2820 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine.
   (Chicago, IL)  V.2-10, 1950-54. For publisher information, see AEHLAU.
   Volume(issue)/page/year: 4,119,1951

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 510 uL/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine.
   (Chicago, IL)  V.2-10, 1950-54. For publisher information, see AEHLAU.
   Volume(issue)/page/year: 4,119,1951

TYPE OF TEST            : Micronucleus test
ROUTE OF EXPOSURE       : Oral
TEST SYSTEM             : Rodent - mouse
DOSE/DURATION           : 1800 mg/kg/9D (Continuous)
REFERENCE :
   EMMUEG Environmental and Molecular Mutagenesis.  (Alan R. Liss, Inc., 41 E.
   11th St., New York, NY 10003)  V.10-    1987-  Volume(issue)/page/year:
   27,1,1996

TYPE OF TEST            : DNA damage
ROUTE OF EXPOSURE       : Oral
TEST SYSTEM             : Rodent - mouse
DOSE/DURATION           : 645 mg/kg
REFERENCE :
   EMMUEG Environmental and Molecular Mutagenesis.  (Alan R. Liss, Inc., 41 E.
   11th St., New York, NY 10003)  V.10-    1987-  Volume(issue)/page/year:
   20,277,1992

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 14 gm/kg
SEX/DURATION            : female 6-15 da

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 9 gm/kg
SEX/DURATION            : female 6-15 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Fertility - post-implantation mortality (e.g. dead and/or
   resorbed implants per total number of implants)
   Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death,
   e.g., stunted fetus)
REFERENCE :
   TJADAB Teratology, The International Journal of Abnormal Development. (Alan
   R. Liss, Inc., 41 E. 11th St., New York, NY 10003)  V.1-    1968-
   Volume(issue)/page/year: 46,217,1992

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 4 gm/kg
SEX/DURATION            : female 6-15 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Specific Developmental Abnormalities - cardiovascular
   (circulatory) system
REFERENCE :
   TJADAB Teratology, The International Journal of Abnormal Development. (Alan
   R. Liss, Inc., 41 E. 11th St., New York, NY 10003)  V.1-    1968-
   Volume(issue)/page/year: 46,217,1992

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 24 gm/kg
SEX/DURATION            : female 6-15 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Effects on Newborn - sex ratio
REFERENCE :
   TJADAB Teratology, The International Journal of Abnormal Development. (Alan
   R. Liss, Inc., 41 E. 11th St., New York, NY 10003)  V.1-    1968-
   Volume(issue)/page/year: 46,217,1992

Restrict 危险品

其他信息

  • Alfa Aesar:二氯乙酸,99+% Dichloroacetic acid, 99+%(79-43-6)
  • 图谱信息:二氯乙酸(79-43-6)质谱(MS) 二氯乙酸(79-43-6)红外图谱(IR1) 二氯乙酸(79-43-6)核磁图( 1 HNMR) 二氯乙酸(79-43-6)红外图谱(IR2)
  • 下游产品:氯乙酸 --> 乙醛酸 --> 碱性黄24 --> 二氯乙酰氯 --> 庚烯磷 --> 二氯乙酸甲酯 --> 尿囊素 --> 血晶素 --> 2-(二氯甲基)苯并咪唑
  • 毒性分级:中毒
  • 理化性质:二氯乙酸又名二氯醋酸,无色液体,有刺激性气味。相对分子质量128.94。相对密度1.5634。二氯乙酸有两种晶型,熔点分别为9.7℃及-4℃。沸点194℃、102℃(2.666×103Pa)、91~92℃(1.600×103Pa)。折射率1.4659。溶于水(20℃时8.63)、乙醇、甲醇、乙醚、丙酮、氯仿和苯。二氯乙酸的酸性较氯乙酸强,离解常数K=5×10-2,化学性与氯乙酸相近,二氯乙酸分子结构中的两个氯原子可被取代,与苯酚反应,生成二苯氧基乙酸;与羟胺反应,生成异亚硝基乙酸等;本品也可进行酯化反应,同乙醇反应得二氯乙酸乙酯。。二氯乙酸有可燃性及腐蚀性,其蒸气对皮肤和眼睛有强烈刺激性。大鼠经口LD502820mg/kg。 以三氯乙醛水合物为原料,在碳酸钙及酸催化剂存在下,在75~95℃下与氰化钠反应,生成1,1,1-三氯-2-羟基丙腈,脱氯化氢,生成1,1-二氯乙酰氰化物,加热水解可制得二氯乙酸。 以上信息由Chemicalbook的彤彤编辑整理。
  • TCI Shanghai:二氯乙酸 Dichloroacetic Acid,>;98.0%(GC)(79-43-6)
  • 急性毒性:口服- 大鼠 LD50: 2820 毫克/ 公斤
  • 用途一:用作农药及医药中间体
  • 外观性质:无色液体,有刺鼻气味。
  • 职业标准:ST
  • 二氯乙酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/08/23 80044916 二氯乙酸;二氯醋酸 100ml 24.8元 2011/04/16 D0308 二氯乙酸 Dichloroacetic Acid 25G 117元 2011/04/16 D0308 二氯乙酸 Dichloroacetic Acid 500G 466元
  • 上游原料:三氯乙醛 --> 氯乙酸母液
  • 用途三:用作有机合成中间体,用于制二氯乙酸甲酯(氯霉素中间体)和医药尿囊素及阳离子染料等。
  • 类别:腐蚀物品
  • 敏感性:Hygroscopic
  • 可燃性危险特性:遇热分解有毒氯化物气体; 遇水放出有毒氯化物气体;受热产生有毒氯化物烟雾
  • 刺激数据:皮肤- 兔子 10 毫克/ 24小时 中度; 眼- 兔子 0.05 毫克 重度
  • 有刺激性气味。低温时为结晶,有两种结晶形态。熔点分别为9.7℃和-4℃。能与水、乙醇、乙醚混溶。低毒,半数致死量(大鼠,经口)2820mg/kg。有腐蚀性
  • Acros Organics:二氯乙酸 Dichloroaceticacid,99+%(79-43-6)
  • 蒸气密度:4.5 (vs air)
  • F:3-10
  • 储运特性:库房通风低温干燥;与氧化剂、碱类分开存放。
  • 方法一:1.醋酸氯化母液回收法由醋酸氯化得氯乙酸母液,氯乙酸母液在硫磺催化下,进行氯化反应,经蒸馏而得。2.三氯乙醛法三氯乙醛经氰化、脱氯化氢和水解而得。3.乙酸法由乙酸在碘催化下经氯化而得。
  • MOL 文件:79-43-6.mol
  • Sigma Aldrich:79-43-6
  • 用途二:用于有机合成及制药工业等
  • 灭火剂:砂土、泡沫、雾状水、二氧化碳
  • 蒸气压:0.19 mm Hg ( 20 °C)

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