2,4-喹唑啉二酮

2,4-喹唑啉二酮 基本信息
CAS号 86-96-4 分子式 C8H6N2O2
分子量 162.14500 精确质量 　162.04300
PSA 　65.72000 LogP 　0.21640
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 化学图谱 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：
86-96-4
3D弹球模型：
立即前往扯扯看
分子式：
C8H6N2O2
分子量：
162.14500
中文名称：
2,4-喹唑啉二酮
英文名称：
Benzoyleneurea
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
精确分子量/精确质量：
162.04300
极性分子表面积/PSA：
65.72000
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：
MFCD00006699
EINECS：
201-712-6
PubChem：
24848378
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)

生产制备方法及用途展开↓

制备方法

医药中间体。

用途简介

用途

有机合成中间体。

物化性质展开↓

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

 

安全信息展开↓

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。

合成路线查看所有的合成路线

  • 88-96-0

    邻苯二酰胺

  • →

    ~97%

  • 86-96-4

    2,4-喹唑啉二酮

  • 54855-81-1

    2-甲基磺酰基-4(3H-)-喹唑啉酮

  • →

    ~97%

  • 86-96-4

    2,4-喹唑啉二酮

  • 124-38-9

    二氧化碳

  • +

  • 1885-29-6

    2-氨基苯甲腈

  • →

    ~97%

  • 86-96-4

    2,4-喹唑啉二酮

化学图谱

  1. 亚苯甲酰基脲质谱(MS)

  2. 亚苯甲酰基脲核磁图(13CNMR)

  3. 亚苯甲酰基脲核磁图(1HNMR)

  4. 亚苯甲酰基脲红外图谱(IR1)

  5. 亚苯甲酰基脲红外图谱(IR2)

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毒理性展开↓

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LD50：1200mg/kg；

小鼠口径LD50：>3mg/kg；小鼠腹腔LD50：1447mg/kg；

2、  生殖毒性

大鼠口径TDL0：17400 mg/kgSEX/DURATION

MSDS 展开↓

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

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：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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