5-甲基-5-苯基乙内酰脲

5-甲基-5-苯基乙内酰脲 基本信息
CAS号 6843-49-8 分子式 C10H10N2O2
分子量 190.19900 精确质量  190.07400
PSA  58.20000 LogP  1.39880

等价的CAS号:

6843-49-8,27539-12-4,99571-24-1,101693-73-6

基本信息 展开↓

CAS号:
6843-49-8
3D弹球模型:
立即前往扯扯看
分子式:
C10H10N2O2
分子量:
190.19900
中文名称:
5-甲基-5-苯基乙内酰脲
英文名称:
5-Methyl-5-phenylhydantoin
中文别名:
5-甲基-5-苯基乙内酰脲;
5-甲基-5-苯海因;
5-甲基-5-苯基海因
英文别名:
5-Methyl-5-phenylhydantoin;
5-METHYL-5-PHENYLHYDANTOIN
精确分子量/精确质量:
190.07400
极性分子表面积/PSA:
58.20000
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:
MFCD00005265
EINECS:
229-928-6
PubChem:
24850901
InChI:
The Key: JNGWGQUYLVSFND-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
白色结晶粉末
密度:
1.138g/cm3
熔点:
199-201ºC(lit.)
折射率:
1.505

安全信息展开↓

海关代码:
2933990090
安全说明:
S24/25
安全标志:
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 124-38-9

    二氧化碳

  • +

  • 4355-46-8

    α-amino-α-methylphenylacetonitrile

  • ~91%

  • 6843-49-8

    5-甲基-5-苯基乙内酰脲

  • 74-90-8

    氰化氢

  • +

  • 124-38-9

    二氧化碳

  • +

  • 98-86-2

    苯乙酮

  • ~57%

  • 6843-49-8

    5-甲基-5-苯基乙内酰脲

  • 1066-33-7

    碳酸氢铵

  • +

  • 98-86-2

    苯乙酮

  • 6843-49-8

    5-甲基-5-苯基乙内酰脲

化学图谱

  1. 5-甲基-5-苯海因红外图谱(IR1)

  2. 5-甲基-5-苯海因质谱(MS)

  3. 5-甲基-5-苯海因核磁图(13CNMR)

  4. 5-甲基-5-苯海因核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MU2625500
CHEMICAL NAME :
Hydantoin, 5-methyl-5-phenyl-
CAS REGISTRY NUMBER :
6843-49-8
LAST UPDATED :
199706
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C10-H10-N2-O2
MOLECULAR WEIGHT :
190.22

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
BCPCA6 Biochemical Pharmacology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.1- 1958- Volume(issue)/page/year: 5,108,1960
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
560 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 4,723,1954

MSDS 展开↓

Name: 5-Methyl-5-phenylhydantoin 99% Material Safety Data Sheet
Synonym: 2,4-Imidazolidinedione,5-methyl-5-phenyl
CAS: 6843-49-8
Section 1 - Chemical Product   MSDS Name:5-Methyl-5-phenylhydantoin 99% Material Safety Data Sheet
Synonym:2,4-Imidazolidinedione,5-methyl-5-phenyl

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
6843-49-8 5-methyl-5-phenylhydantoin 99.0 229-928-6
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
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 immediately.
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:
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:
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:
Antidote: None reported.

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 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 or absorb material, then place into a suitable clean, dry, closed 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:
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.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 6843-49-8: 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:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Powder
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 199.00 - 201.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H10N2O2
Molecular Weight: 190.20

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, strong oxidants.
Incompatibilities with Other Materials:
Strong 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# 6843-49-8: MU2625500 LD50/LC50:
Not available.
Carcinogenicity:
5-methyl-5-phenylhydantoin - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
  Other No information available.

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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
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# 6843-49-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 6843-49-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6843-49-8 is not listed on the TSCA inventory.
It is for research and development use only.


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↓

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:2

3.氢键受体数量:2

4.可旋转化学键数量:1

5.互变异构体数量:5

6.拓扑分子极性表面积58.2

7.重原子数量:14

8.表面电荷:0

9.复杂度:271

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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