氘代三氟乙酸

氘代三氟乙酸 基本信息
CAS号 599-00-8 分子式 C2DF3O2
分子量 115.03000 精确质量  114.99900
PSA  37.30000 LogP  0.63330

基本信息 展开↓

CAS号:
599-00-8
3D弹球模型:
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分子式:
C2DF3O2
分子量:
115.03000
中文名称:
氘代三氟乙酸
英文名称:
Trifluoroacetic acid-d
中文别名:
氘代三氟乙酸;
氘代三氟乙酸-d1;
三氯乙酸-d;
三氟乙酸-d1
英文别名:
Trifluoroacetic acid-d;
Trifluoroacetic acid-D
精确分子量/精确质量:
114.99900
极性分子表面积/PSA:
37.30000
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:
MFCD00044563
EINECS:
209-961-2
PubChem:
24849189
BRN:
1768662
InChI:
InChI=1/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)

物化性质展开↓

外观与性状:
透明无色液体
密度:
1.5
熔点:
-15ºC
沸点:
75ºC
闪点:
72ºC
折射率:
n20/D 1.3(lit.)
存储条件/存储方法:

贮存:

将密器密封,储存密封的主藏器内,并放在阴凉, 干爽的位置。

稳定性相关:

性质与稳定性:

常温常压下,或不分解产物。

其它信息:

物性数据;
1.        性状:无色透明液体

2.        密度(g/mL ,25/4℃): 1.5

3.        折射率(nD20): 1.3

4.        熔点():-15

5.        沸点(ºC,1.01kpa):75

安全信息展开↓

危险类别码:
R20;R35;R52/53
安全说明:
S26-S27-S28-S45-S61-S9
安全标志:
S9:保持容器在一个有良好通风放的场所。
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S27:立刻除去所有污染衣物。
S28:接触皮肤之后,立即使用大量皂液洗涤。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
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:
C:Corrosive;

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毒理性展开↓

生态数据:

三、生态学数据:

1、其它有害作用:该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: Trifluoroacetic Acid-D 99.5 Atom% D Material Safety Data Sheet
Synonym: TFA-
CAS: 599-00-8
Section 1 - Chemical Product   MSDS Name:Trifluoroacetic Acid-D 99.5 Atom% D Material Safety Data Sheet
Synonym:TFA-

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
599-00-8 Trifluoroacetic Acid-D 99.5 209-961-2
Hazard Symbols: C
Risk Phrases: 35 20

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Causes severe burns. Harmful by inhalation.Corrosive.
Potential Health Effects
Eye:
Causes eye burns. May cause chemical conjunctivitis and corneal damage.
Skin:
Causes skin burns. May be absorbed through the skin. May cause skin rash (in milder cases), and cold and clammy skin with cyanosis or pale color.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns. May cause perforation of the digestive tract. The toxicological properties of this substance have not been fully investigated. Ingestion of large amounts of fluoride may cause salivation, nausea, vomiting, abdominal pain, fever, labored breathing. Exposure to fluoride compounds can result in systemic toxic effects on the heart, liver, and kidneys. It may also deplete calcium levels in the body leading to hypocalcemia and death.
Fluoride can reduce calcium levels leading to fatal hypocalcemia.
May cause systemic effects.
Inhalation:
Causes chemical burns to the respiratory tract. The toxicological properties of this substance have not been fully investigated.
Aspiration may lead to pulmonary edema. May cause systemic effects.
Chronic:
Chronic inhalation and ingestion may cause chronic fluoride poisoning (fluorosis) characterized by weight loss, weakness, anemia, brittle bones, and stiff joints. Effects may be delayed.
Chronic exposure to fluoride compounds may cause systemic toxicity.

Section 4 - FIRST AID MEASURES
  Eyes: Get medical aid immediately. Do NOT allow victim to rub eyes or keep eyes closed. Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Destroy contaminated shoes.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:

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. Can burn in a fire, releasing toxic vapors. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Use water spray to keep fire-exposed containers cool. Containers may explode in the heat of a fire. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Do NOT get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Avoid runoff into storm sewers and ditches which lead to waterways.
Clean up spills immediately, observing precautions in the Protective Equipment section. Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust. Provide ventilation. Do not get water inside containers.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Avoid ingestion and inhalation. Discard contaminated shoes.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Corrosives area.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 599-00-8: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: clear colorless to faint yellow
Odor: acetic odor
pH: acidic
Vapor Pressure: 4.0 mm Hg @ 0C
Viscosity: Not available.
Boiling Point: 75 deg C
Freezing/Melting Point: -15 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Moderately Soluble.
Specific Gravity/Density: 1.493
Molecular Formula: C2DF3O2
Molecular Weight: 115.008

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, ignition sources, acids, strong oxidants, bases.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, fluoride fumes, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 599-00-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Trifluoroacetic Acid-D - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
 

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

Section 14 - TRANSPORT INFORMATION
 
IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 20 Harmful by inhalation.
R 35 Causes severe burns.
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 599-00-8: No information available.
Canada
CAS# 599-00-8 is listed on Canada's NDSL List.
CAS# 599-00-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 599-00-8 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↓

分子结构数据


 

五、分子性质数据:

1   摩尔折射率:13.33

2   摩尔体积(m3/mol):72.5

3   等张比容(90.2K):157.1

4   表面张力(dyne/cm):31.9

5 极化率(10-24cm3):5.28

计算化学数据


1.疏水参数计算参考值(XlogP):0.9

2.氢键供体数量:1

3.氢键受体数量:5

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37.3

7.重原子数量:7

8.表面电荷:0

9.复杂度:83.4

10.同位素原子数量:1

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:1

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