三氟乙醛缩甲基半醇

基本信息
物化性质
安全信息
毒理性
MSDS
海关数据
结构与计算化学
上游产品
下游产品
表征图谱

三氟乙醛缩甲基半醇基本信息

中文名称：: 三氟乙醛缩甲基半醇

中文别名：: 三氟乙醛缩甲基半醇;
三氟乙醛甲基半缩醛;
2,2,2-三氟-1-甲氧基乙醇

英文名称：: Ethanol,2,2,2-trifluoro-1-methoxy-

英文别名：: Trifluoroacetaldehyde Methyl Hemiacetal;
2,2,2-Trifluoro-1-methoxyethanol;
2,2,2-trifluoro-1-methoxyethanol;
Perfluoroacetaldehyde Methyl Hemiacetal

CAS No.：: 431-46-9

分子式：: C₃H₅F₃O₂

分子量：: 130.07

精确分子量：: 130.02400

PSA：: 29.46000

MDL：: MFCD00013572

EINECS：: 207-072-4

BRN：: 1737758

InChI：: InChI=1/C3H5F3O2/c1-8-2(7)3(4,5)6/h2,7H,1H3/t2-/m1/s1

风险术语：: R10; R22; R36/38;

安全术语：: S16; S26; S36/37/39;

分子结构式：

SDS：: 查看

三氟乙醛缩甲基半醇物化性质

密度：: 1,36 g/cm3
沸点：: 104-106°C
闪点：: 42°C
折射率：: 1.33
蒸汽压：: 336mmHg at 25°C
其它信息：: 一、物性数据

性状：不可用

密度（g/mL,25/4℃）： 1.36

相对蒸汽密度（g/mL,空气=1）：不可用

熔点（ºC）：不可用

沸点（ºC,常压）：104-106

沸点（ºC,5.2kPa）：不可用

折射率： 1.33

闪点（ºC）： 42

比旋光度（º）：不可用

自燃点或引燃温度（ºC）：不可用

蒸气压（kPa,25ºC）：不可用

饱和蒸气压（kPa,60ºC）：不可用

燃烧热（KJ/mol）：不可用

临界温度（ºC）：不可用

临界压力（KPa）：不可用

油水（辛醇/水）分配系数的对数值：不可用

爆炸上限（%,V/V）：不可用

爆炸下限（%,V/V）：不可用

溶解性：不可用

三氟乙醛缩甲基半醇安全信息

包装等级：: III
风险类别：: 3
海关代码：: 2911000000
危险类别码：: R10;R22;R36/38
安全说明：: S16-S26-S36/37/39
RTECS号：: KL6600000
安全标志：: S16:远离火源。
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
:
危险标志：: T: Toxic;F: Flammable;

三氟乙醛缩甲基半醇毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :: KL6600000

CHEMICAL NAME :: Ethanol, 1-methoxy-2,2,2-trifluoro-

CAS REGISTRY NUMBER :: 431-46-9

BEILSTEIN REFERENCE NO. :: 1737758

LAST UPDATED :: 199709

DATA ITEMS CITED :: 3

MOLECULAR FORMULA :: C3-H5-F3-O2

MOLECULAR WEIGHT :: 130.08

WISWESSER LINE NOTATION :: FXFFYQO1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 750 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 13,1212,1970

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 550 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 13,1212,1970

毒理学数据：

二、毒理学数据：

急性毒性：不可用。

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。

三氟乙醛缩甲基半醇 MSDS

Material Safety Data Sheet

Section 1. Identiﬁcation of the substance
Product Name: Triﬂuoroacetaldehyde methyl hemiacetal, tech grade
Synonyms:

Section 2. Hazards identiﬁcation
    Harmful by inhalation, in contact with skin, and if swallowed.
    H226:        Flammable liquid and vapour
    H302:        Harmful if swallowed
    P210:        Keep away from heat/sparks/open ﬂames/hot surfaces. No smoking
    P280:        Wear protective gloves/protective clothing/eye protection/face protection
    P240:        Ground/bond container and receiving equipment
    P303+P361+P353: IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse skin with
    water/shower
    P403+P235:        Store in a well ventilated place. Keep cool

Section 3. Composition/information on ingredients.
Ingredient name: Triﬂuoroacetaldehyde methyl hemiacetal, tech grade
CAS number: 431-46-9

Section 4. 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.

Section 5. 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.

Section 6. 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.

Section 7. 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.
    Storage:        Store in closed vessels, refrigerated.

Section 8. 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.

Section 9. Physical and chemical properties
    Appearance:        Not speciﬁed
    Boiling point:        No data
    Melting point:        No data
    Flash point:        No data
    Density:        No data
    Molecular formula:        C3H5F3O2
    Molecular weight:        130.1

Section 10. Stability and reactivity
    Conditions to avoid: Heat, ﬂames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, hydrogen ﬂuoride.

Section 11. Toxicological information
No data.

Section 12. Ecological information
No data.

Section 13. 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.

Section 14. Transportation information
UN Number: UN3271 Class: 3 Packing group: III
Proper shipping name: ETHERS, N.O.S. (Triﬂuoroacetaldehyde methyl hemiacetal, tech grade)

Section 15. 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

三氟乙醛缩甲基半醇海关数据

中国海关编码：2911000000

概述：: 2911000000 缩醛及半缩醛，不论是否含其他含氧基，及其卤化，磺化，硝化和亚硝化衍生物。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:5.5%。普通关税:30.0%
申报要素：: 品名, 成分含量, 用途
摘要/Summary：: 2911000000 acetals and hemiacetals, whether or not with other oxygen function, and their halogenated, sulphonated, nitrated or nitrosated derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

三氟乙醛缩甲基半醇分子结构与计算化学数据

分子结构数据

1、摩尔折射率：19.64

2、摩尔体积（m³/mol）：98.6

3、等张比容（90.2K）：208.9

4、表面张力（dyne/cm）：20.0

5、极化率（10^-24cm³）：7.78

计算化学数据

1.疏水参数计算参考值（XlogP）:0.7

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:1

5.互变异构体数量:无

6.拓扑分子极性表面积29.5

7.重原子数量:8

8.表面电荷:0

9.复杂度:69.4

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

三氟乙醛缩甲基半醇上游产品

三氟乙酸甲酯 [431-47-0] 三氟甲烷甲酸甲酯甲醇三氟乙醛三氟乙酸甲酯 [431-47-0] 三氟甲烷甲酸甲酯甲醇三氟乙醛

三氟乙醛缩甲基半醇下游产品

6-甲基-2-（2,2,2-三氟-1-羟基乙基）-3-吡啶醇 N-(2,2,2-三氟亚乙基)苄胺 2,2,2-三氟乙醛 1-氯-4-[1-(4-氯苯基)-2,2,2-三氟乙基]苯 2-甲基-2-丙基(2,2,2-三氟-1-羟基乙基)氨基甲酸酯 6-甲基-2-（2,2,2-三氟-1-羟基乙基）-3-吡啶醇 N-(2,2,2-三氟亚乙基)苄胺 2,2,2-三氟乙醛 1-氯-4-[1-(4-氯苯基)-2,2,2-三氟乙基]苯 2-甲基-2-丙基(2,2,2-三氟-1-羟基乙基)氨基甲酸酯