2-Propanol,1-chloro-3-fluoro-
- 中文别名：1-氯-3-氟-2-丙醇
- 中文释义：1-氯-3-氟-2-丙醇;1-氯-3-氟-2-丙醇,95%;1-氯-3-氟异丙醇
- 英文别名：1-CHLORO-3-FLUOROISOPROPANOL;
1-Chlor-3-fluor-propan-2-ol;
1-chloro-3-fluoro-2-propano;
1-chloro-3-fluoro-propan-2-ol;
1-Chloro-3-fluoro-2-propanol;
1-chloro-3-fluoro-2-propanol;
chloro-1 fluoro-3 propanol-2;
2-propanol,1-chloro-3-fluoro;
1-fluoro-3-chloro-isopropanol
- CAS No.：453-11-2
- 分子式：
C3H6ClFO
- 分子量：112.53
- 精确分子量：112.00900
- PSA：20.23000
- MDL：MFCD00045284
- InChI：The Key: ZNKJYZHZWALQNX-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.3
- 沸点：
- 158.1ºC at 760mmHg
- 闪点：
- 49.4ºC
- 折射率：
- 1.438
- 蒸汽压：
- 0.951mmHg at 25°C
- 存储条件/存储方法：
- 库房通风低温干燥,与食品原料分开储运
- 稳定性相关：
按规格使用和贮存，不会发生分解，避免与氧化物接触
- 其它信息：
1. 性状：无色或微黄色液体
2. 密度（g/ m3,25/4℃）：1.3
3. 相对蒸汽密度（g/cm3,空气=1）：未确定
4. 熔点（ºC）：未确定
5. 沸点（ºC,常压）：153
6. 沸点（ºC,5.2kPa）：未确定
7. 折射率：1.438
8. 闪点（ºC）：153-156
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
安全信息
- 密度：
- 1.3
- 沸点：
- 158.1ºC at 760mmHg
- 闪点：
- 49.4ºC
- 折射率：
- 1.438
- 蒸汽压：
- 0.951mmHg at 25°C
- 存储条件/存储方法：
- 库房通风低温干燥,与食品原料分开储运
- 稳定性相关：
按规格使用和贮存，不会发生分解，避免与氧化物接触
- 其它信息：
1. 性状：无色或微黄色液体
2. 密度（g/ m3,25/4℃）：1.3
3. 相对蒸汽密度（g/cm3,空气=1）：未确定
4. 熔点（ºC）：未确定
5. 沸点（ºC,常压）：153
6. 沸点（ºC,5.2kPa）：未确定
7. 折射率：1.438
8. 闪点（ºC）：153-156
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
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UA9000000
- CHEMICAL NAME :
- 2-Propanol, 1-chloro-3-fluoro-
- CAS REGISTRY NUMBER :
- 453-11-2
- BEILSTEIN REFERENCE NO. :
- 1732051
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 1
- MOLECULAR FORMULA :
- C3-H6-Cl-F-O
- MOLECULAR WEIGHT :
- 112.54
- WISWESSER LINE NOTATION :
- G1YQ1F
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 320 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#00320
- 毒理学数据：
急性毒性：小鼠经静脉：320 mg/kg，除致死剂量外无详细说明；
- 生态数据：
该物质对环境可能有危害，对水体应给予特别注意。
MSDS
Material Safety Data Sheet
Section1. Identification of the substance
Product Name:1-Chloro-3-fluoroisopropanol
Synonyms:
Section2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H331:Toxic if inhaled
H302:Harmful if swallowed
H312:Harmful in contact with skin
H226:Flammable liquid and vapour
Keep away from heat/sparks/open flames/hot surfaces. No smoking
P210:
P261:Avoid breathing dust/fume/gas/mist/vapours/spray
P280:Wear protective gloves/protective clothing/eye protection/face protection
P303+P361+P353: IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse skin with
water/shower
P405:Store locked up
Section3. Composition/information on ingredients.
Ingredient name:1-Chloro-3-fluoroisopropanol
CAS number:453-11-2
Section4. First aid measures
Skin contact:Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact:Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation:Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion:Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Section5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.
Section6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution:Wear approved mask/respirator
Hand precaution:Wear suitable gloves/gauntlets
Skin protection:Wear suitable protective clothing
Eye protection:Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.
Section7. Handling and storage
Handling:This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels, refrigerated.
Storage:
Section8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.
Section9. Physical and chemical properties
Appearance:Not specified
Boiling point:No data
Melting point:No data
Flash point:No data
Density:No data
Molecular formula: C3H6ClFO
Molecular weight: 112.5
Section10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen chloride, hydrogen fluoride.
Section11. Toxicological information
No data.
Section12. Ecological information
No data.
Section13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.
Section14. Transportation information
UN Number:UN1992Class: 3Packing group: III
Proper shipping name: FLAMMABLE LIQUIDS, TOXIC, N.O.S. (1-Chloro-3-fluoroisopropanol)
Section15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.
SECTION 16 - ADDITIONAL INFORMATION
N/A
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：22.45
2、 摩尔体积（m3/mol）：92.7
3、 等张比容（90.2K）：213.5
4、 表面张力（dyne/cm）：28.0
5、 极化率（10-24cm3）：8.90
计算化学数据
1、 疏水参数计算参考值（XlogP）：0.5
2、 氢键供体数量：1
3、 氢键受体数量：2
4、 可旋转化学键数量：2
5、 互变异构体数量：
6、 拓扑分子极性表面积（TPSA）：20.2
7、 重原子数量：6
8、 表面电荷：0
9、 复杂度：34
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：1
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
