三氯乙酸钠

三氯乙酸钠 基本信息
CAS号 650-51-1 分子式 C2Cl3NaO2
分子量 185.36900 精确质量  183.88600
PSA  40.13000 LogP  0.10650

基本信息 展开↓

CAS号:
650-51-1
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分子式:
C2Cl3NaO2
分子量:
185.36900
中文名称:
三氯乙酸钠
英文名称:
TCA-sodium
中文别名:
三氯乙酸钠;
三氯醋酸钠
英文别名:
TCA-sodium;
sodium,2,2,2-trichloroacetate;
sodium trichloroacetate;
SODIUM TRICHLOROACETATE;
TCA;
sodium 2,2,2-trichloroacetate
精确分子量/精确质量:
183.88600
极性分子表面积/PSA:
40.13000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD00064198
EINECS:
211-479-2
PubChem:
24851461
BRN:
3773249
InChI:
InChI=1/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)

生产制备方法及用途展开↓

制备方法


1.将三氯乙醛和浓硝酸加入反应釜中,加热共溶得三氯乙酸,然后加氢氧化钠水溶液中和,浓缩,结晶,过滤,干燥得产品。反应式如下: 2.3.2克氢氧化钠溶于12毫升水,冷却后,慢慢倾入含12.8克三氯乙酸的冷却的有侧管的三角瓶中,仅留约工八。的碱备用。·加1滴0.04%溴甲酚绿溶液,借毛细吸管进一步加碱至终点。塞好瓶塞,将瓶子连接吸气泵,瓶子放在蕉气浴的圈中,并用毛巾包裹。蒸发15-20分钟得干的白色块状物,用不锈钢勺弄碎,进一步干燥至恒重,得4.5克。

合成制备方法


1.将三氯乙醛和浓硝酸加入反应釜中,加热共溶得三氯乙酸,然后加氢氧化钠水溶液中和,浓缩,结晶,过滤,干燥得产品。反应式如下:

2.    3.2克氢氧化钠溶于12毫升水,冷却后,慢慢倾入含12.8克三氯乙酸的冷却的有侧管的三角瓶中,仅留约工八。的碱备用。·加1滴0.04%溴甲酚绿溶液,借毛细吸管进一步加碱至终点。塞好瓶塞,将瓶子连接吸气泵,瓶子放在蕉气浴的圈中,并用毛巾包裹。蒸发15-20分钟得干的白色块状物,用不锈钢勺弄碎,进一步干燥至恒重,得4.5克。

用途简介


在乙烯砜型活性染料印花工艺中作抗酸剂,是生产某种农药的主要原料产生二氯卡宾,醛的三氯甲基化。

用途


 1.在乙烯砜型活性染料印花工艺中作抗酸剂,是生产某种农药的主要原料

2.产生二氯卡宾,醛的三氯甲基化。

物化性质展开↓

密度:
1.808g/cm3
熔点:
300 °C
沸点:
196.499ºC at 760 mmHg
闪点:
66.344ºC
折射率:
1.518
存储条件/存储方法:

1.存放在密封容器内,并放在阴凉,干燥处。避免接触湿气和水源。

2.储存的地方必须远离氧化剂,远离水源。

稳定性相关:

远离氧化物,水分/水源。

其它信息:

1.       性状:微白色颗粒。

2.       密度(g/mL,25/4℃):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):>300

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:未确定

8.       闪点(ºC):未确定

9.       比旋光度(º):未确定

10.    自燃点或引燃温度(ºC):未确定

11.    蒸气压(kPa,25ºC):未确定

12.    饱和蒸气压(kPa,60ºC):未确定

13.    燃烧热(KJ/mol):未确定

14.    临界温度(ºC):未确定

15.    临界压力(KPa):未确定

16.    油水(辛醇/水)分配系数的对数值:未确定

17.    爆炸上限(%,V/V):未确定

18.    爆炸下限(%,V/V):未确定

19.    溶解性:溶于水。溶解度50g/100ml

安全信息展开↓

包装等级:
III
WGK_Germany:
2
德国有关水污染物质的分类清单
危险类别码:
R37;R50/53
安全说明:
S46-S60-S61
RTECS号:
AJ9100000
安全标志:
S46:万一发生不慎吞咽,立刻寻求医生的建议(展示产品容器或者标签)。
S60:本物质残余物和容器必须作为危险废物处理。
S61:避免排放到环境中。参考专门的说明/安全数据表。
危险标志:
Xi:Irritant;N:Dangerousfortheenvironment;

合成路线查看所有的合成路线

  • 68-12-2

    N,N-二甲基甲酰胺

  • 650-51-1

    三氯乙酸钠

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AJ9100000
CHEMICAL NAME :
Acetic acid, trichloro-, sodium salt
CAS REGISTRY NUMBER :
650-51-1
LAST UPDATED :
199801
DATA ITEMS CITED :
16
MOLECULAR FORMULA :
C2-Cl3-O2.Na
MOLECULAR WEIGHT :
185.36
WISWESSER LINE NOTATION :
QVXGGG &-NA-

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3320 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>365 gm/m3/4H
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
3600 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - cat
DOSE/DURATION :
4 gm/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage) Behavioral - somnolence (general depressed activity) Behavioral - muscle weakness
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
6 gm/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage) Behavioral - somnolence (general depressed activity) Behavioral - muscle weakness
TYPE OF TEST :
LD - Lethal dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
>10100 mg/kg
TOXIC EFFECTS :
Behavioral - food intake (animal)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
6 gm/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage) Behavioral - somnolence (general depressed activity) Behavioral - muscle weakness
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Bird - chicken
DOSE/DURATION :
4280 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Mammal - species unspecified
DOSE/DURATION :
3300 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
158 gm/kg/1Y-C
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Liver - tumors

MUTATION DATA

TYPE OF TEST :
Cytogenetic analysis
TEST SYSTEM :
Human Lymphocyte
DOSE/DURATION :
100 mg/L
REFERENCE :
TGANAK Tsitologiya i Genetika. Cytology and Genetics. For English translation, see CYGEDX. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1967- Volume(issue)/page/year: 18,318,1984 *** U.S. STANDARDS AND REGULATIONS *** EPA FIFRA 1988 PESTICIDE SUBJECT TO REGISTRATION OR RE-REGISTRATION FEREAC Federal Register. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) V.1- 1936- Volume(issue)/page/year: 54,7740,1989 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X8546 No. of Facilities: 16 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 1462 (estimated) No. of Female Employees: 996 (estimated)
毒理学数据:

1、急性毒性:大鼠(口服)LD50: 3,320 mg/kg
生态数据:

对水是危害的,不要让该产品接触地下水,水道污水系统,即使是小量该产品渗入地下水也会对饮用水造成危害,对水中有机物质有毒。若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: Trichloroacetic acid sodium salt 99% Material Safety Data Sheet
Synonym: Sodium trichloroacetate; Sodium TC
CAS: 650-51-1
Section 1 - Chemical Product   MSDS Name:Trichloroacetic acid sodium salt 99% Material Safety Data Sheet
Synonym:Sodium trichloroacetate; Sodium TC

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
650-51-1 Trichloroacetic acid, sodium salt 99.0 211-479-2
Hazard Symbols: XI N
Risk Phrases: 37 50/53

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to respiratory system. Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.Hygroscopic (absorbs moisture from the air).
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
May cause respiratory tract irritation.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Antidote: None reported.

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 650-51-1: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: >300 deg C dec
Autoignition Temperature: Not available.
Flash Point: 140 deg C ( 284.00 deg F)
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature: 140 deg C
Solubility in water: soluble in ethanol, methanol, acetone, d
Specific Gravity/Density:
Molecular Formula: C2Cl3O2Na
Molecular Weight: 185.37

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide, sodium oxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 650-51-1: AJ9100000 LD50/LC50:
CAS# 650-51-1: Inhalation, rat: LC50 = >365 gm/m3/4H; Oral, mouse: LD50 = 3600 mg/kg; Oral, rabbit: LD50 = 6 gm/kg; Oral, rat: LD50 = 3320 mg/kg; Skin, rat: LD50 = >2 gm/kg.
Carcinogenicity:
Trichloroacetic acid, sodium salt - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
  Ecotoxicity:
LC50 (96 hr) common carp 2500 mg/l [Knapek, R. et al Einige Untersuchungen der toxischen Wirkung von Pestiziden im Wasser.
Tag.-Ber, Akad Landwirtsch. Wiss. DDR, Berlin 1974, 126, 105-109] LC50 (96 hr) minnow 2000 mg/l [Dennis, W.H. et al Environ. Sci.
Technol. 1979, 13(5), 594-598] Not toxic to bees [The Agrochemicals Handbook 3rd ed., 1991, RSC, London]

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI N
Risk Phrases:
R 37 Irritating to respiratory system.
R 50/53 Very toxic to aquatic organisms, may cause
long-term adverse effects in the aquatic environment.
Safety Phrases:
S 46 If swallowed, seek medical advice immediately
and show this container or label.
S 60 This material and its container must be
disposed of as hazardous waste.
S 61 Avoid release to the environment. Refer to
special instructions/safety data sheets.
WGK (Water Danger/Protection)
CAS# 650-51-1: No information available.
Canada
CAS# 650-51-1 is listed on Canada's NDSL List.
CAS# 650-51-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 650-51-1 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:0

5.互变异构体数量:无

6.拓扑分子极性表面积40.1

7.重原子数量:8

8.表面电荷:0

9.复杂度:87.8

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:2

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