2,4-喹唑啉二酮

  • 基本信息
  • 制备方法及用途
  • 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

2,4-喹唑啉二酮 基本信息

中文名称:
2,4-喹唑啉二酮 
中文别名:
2,4-喹唑啉二酮;
硫化氢氨钾;
苯并四氢嘧啶-2,4-二酮;
2,4-二羟基喹唑啉;
亚苯甲酰基脲;
2,4(1H,3H)-喹唑啉二酮 
英文名称:
2,4(1H,3H)-Quinazolinedione
英文别名:
Benzoyleneurea;
ghko;
2,4-DIHYDROXYQUINAZOLINE;
quinazolinedione;
4-Dihydroxy quinazoline;
benzoylene urea;
1H,3H-quinazoline-2,4-dione;
Quinazoline-2,4-dione;
2,4-quinazolinedione;
benzouracil;
Quinazolin-2,4-dione;
2,4-dioxo-1,2,3,4-tetrahydroquinazoline;
2,4(1H,3H)-quinazolinedione;
2-keto-4-quinazolinone;
quinazolin-2,4(1H,3H)-dione 
CAS No.:
86-96-4
分 子 式:

C8H6N2O2

分 子 量:
162.15
精确分子量:
162.04300
PSA:
65.72000
MDL:
MFCD00006699
EINECS:
201-712-6
BRN:
383776
InChI:
InChI=1/C8H8N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2,(H2,9,10,11)
危险品标志:

 

风险术语:

 

安全术语:

S22;S24/25

分子结构式:
SDS:
查看

2,4-喹唑啉二酮 制备方法及用途

制备方法

医药中间体。

用途简介

用途

有机合成中间体。

2,4-喹唑啉二酮 物化性质

外观与性状:
白色至淡粉红色松软的粉末
密度:
1.336 g/cm3
熔点:
300 °C(lit.)
沸点:
491.9ºC at 760 mmHg
闪点:
119.681°C
折射率:
1.565
存储条件/存储方法:

避光,密闭保存。

其它信息:

 

1.     性状:白色针状晶体

2.     密度(g/mL,25/4):未确定

3.     相对蒸汽密度(g/mL,空气=1):未确定

4.     熔点(ºC):300

5.     沸点(ºC,常压):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(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:溶于醇,不溶于水

 

2,4-喹唑啉二酮 安全信息

海关代码:
2933990090
WGK_Germany:
2
德国有关水污染物质的分类清单
安全说明:
S24/25-S22
RTECS号:
VA1390000
安全标志:
S22:不要吸入粉尘。
S24/25:防止皮肤和眼睛接触。

2,4-喹唑啉二酮 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
VA1390000
CHEMICAL NAME :
2,4(1H,3H)-Quinazolinedione
CAS REGISTRY NUMBER :
86-96-4
LAST UPDATED :
199112
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C8-H6-N2-O2
MOLECULAR WEIGHT :
162.16
WISWESSER LINE NOTATION :
T66 BMVMVJ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1200 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CHTPBA Chimica Therapeutica. (Paris, France) V.1-8, 1965-73. For publisher information, see EJMCA5. Volume(issue)/page/year: 3,100,1968
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>3 gm/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: 12,1204,1962
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1447 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: 12,1204,1962 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
17400 mg/kg
SEX/DURATION :
male 8 day(s) pre-mating female 21 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Fertility - female fertility index (e.g. # females pregnant per # sperm positive females; # females pregnant per # females mated)
REFERENCE :
MPHEAE Medicina et Pharmacologia Experimentalis. (Basel, Switzerland) V.12-17, 1965-67. For publisher information, see PHMGBN. Volume(issue)/page/year: 15,7,1966
毒理学数据:

1、急性毒性:

大鼠腹腔LD501200mg/kg

小鼠口径LD50>3mg/kg;小鼠腹腔LD501447mg/kg

2、  生殖毒性

大鼠口径TDL017400 mg/kgSEX/DURATION

2,4-喹唑啉二酮 MSDS

Name: Benzoyleneurea Material Safety Data Sheet
Synonym: 2,4(1H,3H)-Quinazolinedion
CAS: 86-96-4
Section 1 - Chemical Product   MSDS Name:Benzoyleneurea Material Safety Data Sheet
Synonym:2,4(1H,3H)-Quinazolinedion

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
86-96-4 Benzoyleneurea 201-712-6
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.

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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 86-96-4: Personal Protective Equipment Eyes: Not available.
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: light pink
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 300 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H6N2O2
Molecular Weight: 162.15

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 86-96-4: VA1390000 LD50/LC50:
CAS# 86-96-4: Oral, mouse: LD50 = >3 gm/kg.
Carcinogenicity:
Benzoyleneurea - 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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.
WGK (Water Danger/Protection)
CAS# 86-96-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 86-96-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 86-96-4 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

2,4-喹唑啉二酮 海关数据

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%

2,4-喹唑啉二酮 分子结构与计算化学数据

分子结构数据

1、   摩尔折射率:40.77

2、   摩尔体积(m3/mol):121.3

3、   等张比容(90.2K):319.3

4、   表面张力(dyne/cm):47.9

5、   极化率10-24cm3):16.16

 

 

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:0

5.互变异构体数量:12

6.拓扑分子极性表面积58.2

7.重原子数量:12

8.表面电荷:0

9.复杂度:227

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: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

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