右旋酮洛芬

右旋酮洛芬 基本信息
CAS号 22161-81-5 分子式 C16H14O3
分子量 254.28100 精确质量 　254.09400
PSA 　54.37000 LogP 　3.10570
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
22161-81-5
3D弹球模型：
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分子式：
C16H14O3
分子量：
254.28100
中文名称：
右旋酮洛芬
英文名称：
dexketoprofen
中文别名：
右旋酮洛芬;
(S)-(+)-酮洛芬;
(S)-酮洛芬
英文别名：
dexketoprofen;
(2S)-2-(3-benzoylphenyl)propanoic acid;
DEXKETOPROFEN;
S-ketoprofen;
Keral
精确分子量/精确质量：
254.09400
极性分子表面积/PSA：
54.37000
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：
MFCD00673316
PubChem：
24896218
InChI：
The Key: DKYWVDODHFEZIM-NSHDSACASA-N

物化性质展开↓

外观与性状：
白色或近乎于白色,结晶粉末
密度：
1.198 g/cm3
熔点：
75-78ºC(lit.)
沸点：
431.3ºC at 760 mmHg
闪点：
228.8ºC
存储条件/存储方法：

密闭，避光，通风干燥处

稳定性相关：

常温常压下稳定

避免氧化物

其它信息：

1.       性状：固体

2.       密度（g/mL,25℃）：未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：75-77

5.       沸点（ºC,19 hPa）：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（mmHg,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：log Pow: 3,09

17.    爆炸上限（%,V/V）：未确定

18.    爆炸下限（%,V/V）：未确定

19.    溶解性：未确定

安全信息展开↓

海关代码：
2942000000
危险类别码：
R25;R36/37/38
安全说明：
26-60-61
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
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：
Xn: Harmful;

合成路线查看所有的合成路线

  • 1173289-23-0

    1173289-23-0

  • →

    ~95%

  • 22161-81-5

    右旋酮洛芬

  • 22071-15-4

    酮基布洛芬

  • →

    ~94%

  • 22161-81-5

    右旋酮洛芬

  • 60658-04-0

    Ketoprofen Ethyl Ester

  • →

    ~23%

  • 22161-81-5

    右旋酮洛芬

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CY1572790
CHEMICAL NAME :
Benzeneacetic acid, 3-benzoyl-alpha-methyl-, (S)-
CAS REGISTRY NUMBER :
22161-81-5
LAST UPDATED :
199606
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C16-H14-O3
MOLECULAR WEIGHT :
254.30

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
225 mg/kg/90D-I
TOXIC EFFECTS :
Gastrointestinal - other changes
REFERENCE :
TOXID9 Toxicologist. (Soc. of Toxicology, Inc., 475 Wolf Ledge Parkway, Akron, OH 44311) V.1- 1981- Volume(issue)/page/year: 30,101,1996

MSDS 展开↓

  Material Safety Data Sheet
Section 1. Identification of the substance
    Product Name:      (S)-(+)-Ketoprofen    
    Synonyms:
Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
    H301:        Toxic if swallowed    
    H315:        Causes skin irritation    
    H319:        Causes serious eye irritation    
    H335:        May cause respiratory irritation    
    Very toxic to aquatic life
    H400:
    P261:        Avoid breathing dust/fume/gas/mist/vapours/spray    
    P273:        Avoid release to the environment    
    P301+P310:        IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician    
    P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
    and easy to do – continue rinsing
Section 3. Composition/information on ingredients.
    Ingredient name:        (S)-(+)-Ketoprofen    
    CAS number:        22161-81-5    
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.
    Store in closed vessels.
    Storage:
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: C16H14O3
    Molecular weight: 254.3
Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide.
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:        UN2811        Class: 6.1        Packing group: III    
    Proper shipping name: TOXIC SOLIDS, ORGANIC, N.O.S. ((S)-(+)-Ketoprofen)
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

分子结构与计算化学数据展开↓

分子结构数据

分子性质数据：

1、   摩尔折射率：71.79

2、   摩尔体积（m3/mol）：212.2

3、   等张比容（90.2K）：563.7

4、   表面张力（dyne/cm）：49.7

5、   介电常数：

6、   偶极距（10-24cm3）：

7、   极化率：28.46

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:1

3.氢键受体数量:3

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积54.4

7.重原子数量:19

8.表面电荷:0

9.复杂度:331

10.同位素原子数量:0

11.确定原子立构中心数量:1

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

上下游相关产品

上游产品

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  • 60658-04-0

    Ketoprofen Ethyl Ester

  • 22071-15-4

    酮基布洛芬

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    3-benzoyl-α-methylbenzeneacetic acid chloride

  • 57872-48-7

    methyl α-(m-benzoylphenyl)-propionate

  • 114315-58-1

    ketoprofen 2-chloroethyl ester

下游产品

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