菲尼酮 S

菲尼酮 S 基本信息
CAS号 13047-13-7 分子式 C11H14N2O2
分子量 206.24100 精确质量 　206.10600
PSA 　52.57000 LogP 　0.93020
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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 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
13047-13-7
3D弹球模型：
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分子式：
C11H14N2O2
分子量：
206.24100
中文名称：
菲尼酮 S
英文名称：
4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
中文别名：
菲尼酮 S;
4-甲基-4-羟甲基-1-苯基-3-吡唑烷酮
英文别名：
4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one;
Dimezone S;
3-Pyrazolidinone,4-(hydroxymethyl)-4-methyl-1-phenyl;
4-methyl-4-hydroxymethyl-1-phenyl-3-pyrazolidinone;
4-hydroxymethyl-4-methyl-1-phenyl-pyrazolidin-3-one;
4-Hydroxymethyl-4-methyl-1-phenyl-3-pyrazolidone;
EINECS 235-920-3;
1-Phenyl-4-methyl-4-hydroxymethyl-3-pyrazolidone;
4-hydroxymethyl-4-methyl-1-phenyl-3-pyrazolidinone;
4-Methyl-4-(hydroxymethyl)-1-phenyl-3-pyrazolidone
精确分子量/精确质量：
206.10600
极性分子表面积/PSA：
52.57000
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：
MFCD00055653
EINECS：
235-920-3
InChI：
The Key: DSVIHYOAKPVFEH-UHFFFAOYSA-N

物化性质展开↓

外观与性状：
黄色粉末
密度：
1.188 g/cm3
熔点：
122-126 °C
闪点：
113 °C
水溶解性：
7.1 g/L (20 ºC)
折射率：
1.56
存储条件/存储方法：

常温密闭避光，通风干燥处

稳定性相关：

常温常压下稳定

避免的物料 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）：122-126

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC，30mmHg）：未确定

7.       折射率：未确定

8.       闪点（ºC）：113

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（20ºC）：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

安全信息展开↓

海关代码：
2933990090
危险类别码：
R22;R43
安全说明：
S37-S24-S36-S26
RTECS号：
UQ8727500
安全标志：
S24:避免接触皮肤。
S37:使用合适的防护手套。
危险标志：
Xn:Harmful;

合成路线查看所有的合成路线

  • 118713-88-5

    4-Methyl-4-(hydroxymethyl)-1-phenyl-3-pyrazolidone radical

  • +

  • 123-31-9

    1,4-苯二酚

  • →

  • 13047-13-7

    菲尼酮 S

  • +

  • 106-51-4

    苯醌

  • 118713-88-5

    4-Methyl-4-(hydroxymethyl)-1-phenyl-3-pyrazolidone radical

  • +

  • 51579-80-7

    2,5-二羟基-1,3-苯二磺酸二钾盐

  • →

  • 60630-28-6

    monopotassium mono(2,5-dioxocyclohexa-3,6-diene-1,3-disulfonate)

  • +

  • 13047-13-7

    菲尼酮 S

  • 118713-88-5

    4-Methyl-4-(hydroxymethyl)-1-phenyl-3-pyrazolidone radical

  • +

  • 21799-87-1

    2,5-二羟基苯磺酸钾

  • →

  • 51368-42-4

    3,6-dioxo-cyclohexa-1,4-dienesulfonic acid , potassium-salt

  • +

  • 13047-13-7

    菲尼酮 S

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UQ8727500
CHEMICAL NAME :
3-Pyrazolidinone, 4-(hydroxymethyl)-4-methyl-1-phenyl-
CAS REGISTRY NUMBER :
13047-13-7
LAST UPDATED :
199710
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C11-H14-N2-O2

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 :
566 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity)
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0555384
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
283 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0555384 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
5280 mg/kg/12D-C
TOXIC EFFECTS :
Liver - changes in liver weight Endocrine - changes in spleen weight Blood - pigmented or nucleated red blood cells
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0555384
毒理学数据：

1.        急性毒性：大鼠口服LD50：566mg/kg；小鼠口服LD50：283mg/kg；

2.        其他多剂量毒性数据：大鼠口服TDLo：5280 mg/kg/12D-C

主要的刺激性影响：

在皮肤上面：刺激皮肤和粘膜

在眼睛上面：刺激的影响

致敏作用：没有已知的敏化现象

生态数据：

通常对水体是稍微有害的，不要将未稀释或大量产品接触地下水，水道或污水系统，未经政府许可勿将材料排入周围环境。

MSDS 展开↓

Name: 4-Hydroxymethyl-4-Methyl-1-Phenyl-3-Pyrazolidone 98% Material Safety Data Sheet
Synonym: None known
CAS: 13047-13-7
Section 1 - Chemical Product   MSDS Name:4-Hydroxymethyl-4-Methyl-1-Phenyl-3-Pyrazolidone 98% Material Safety Data Sheet
Synonym:None known
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
13047-13-7 4-Hydroxymethyl-4-Methyl-1-Phenyl-3-Py 98 235-920-3
Hazard Symbols: XN
Risk Phrases: 22 43
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed. May cause sensitization by skin contact.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May cause skin sensitization, an allergic reaction, which becomes evident upon re-exposure to this material.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.
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. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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:
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 agent most appropriate to extinguish fire. 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:
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. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
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:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 13047-13-7: 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: Powder
Color: yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 121.00 - 126.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: 7.1 g/l (20 c)
Specific Gravity/Density:
Molecular Formula: C11H14N2O2
Molecular Weight: 206.20
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 13047-13-7: UQ8727500 LD50/LC50:
CAS# 13047-13-7: Oral, mouse: LD50 = 283 mg/kg; Oral, rat: LD50 = 566 mg/kg.
Carcinogenicity:
4-Hydroxymethyl-4-Methyl-1-Phenyl-3-Pyrazolidone - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
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
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: XN
Risk Phrases:
R 22 Harmful if swallowed.
R 43 May cause sensitization by skin contact.
Safety Phrases:
S 22 Do not breathe dust.
S 24 Avoid contact with skin.
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# 13047-13-7: 2
Canada
CAS# 13047-13-7 is listed on Canada's DSL List.
CAS# 13047-13-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13047-13-7 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2933990090

概述：
2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素：
品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
摘要/Summary：
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

分子结构数据

1、   摩尔折射率：56.16

2、   摩尔体积（m3/mol）：173.4

3、   等张比容（90.2K）：447.5

4、   表面张力（dyne/cm）：44.2

5、   极化率（10-24cm3）：22.26

计算化学数据

1.疏水参数计算参考值（XlogP）:1.5

2.氢键供体数量:2

3.氢键受体数量:3

4.可旋转化学键数量:2

5.互变异构体数量:2

6.拓扑分子极性表面积52.6

7.重原子数量:15

8.表面电荷:0

9.复杂度:251

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

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