1-苯基靛红

1-苯基靛红 基本信息
CAS号 723-89-7 分子式 C14H9NO2
分子量 223.22700 精确质量 　223.06300
PSA 　37.38000 LogP 　2.61260
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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：
723-89-7
3D弹球模型：
立即前往扯扯看
分子式：
C14H9NO2
分子量：
223.22700
中文名称：
1-苯基靛红
英文名称：
1-phenylindole-2,3-dione
中文别名：
1-苯基靛红;
1-苯基-1H-吲哚-2,3-二酮;
1-苯基-2,3-吲哚二酮;
1-苯基吲哚-2,3-二酮
英文别名：
1-phenylindole-2,3-dione;
n-phenylisatin;
1-Phenyl-indole-2,3-dione;
N-phenylindoline-2,3-dione;
1-Phenylisatin;
1H-Indole-2,3-dione,1-phenyl;
INDOLE-2,3-DIONE,1-PHENYL;
1-Phenylindoline-2,3-dione
精确分子量/精确质量：
223.06300
极性分子表面积/PSA：
37.38000
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：
MFCD00082681
EINECS：
000-000-0
PubChem：
24861496
BRN：
164531
InChI：
InChI=1/C14H9NO2/c16-13-11-8-4-5-9-12(11)15(14(13)17)10-6-2-1-3-7-10/h1-9H

物化性质展开↓

密度：
1.338g/cm3
熔点：
138-140 °C(lit.)
沸点：
388.8ºC at 760 mmHg
闪点：
182.6ºC
折射率：
1.667
存储条件/存储方法：

保持容器密封，放入紧密的出藏器内，储存在阴凉，干燥的地方     

稳定性相关：

常温常压下稳定，避免氧化物接触

其它信息：

1.       性状：橙色粉末

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）：139-142

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：不溶于水

安全信息展开↓

海关代码：
2933990090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R23/24/25
安全说明：
S27-S28-S36/37/39-S45
RTECS号：
NL7984000
安全标志：
S27:立刻除去所有污染衣物。
S28:接触皮肤之后，立即使用大量皂液洗涤。
S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。
:
危险标志：
T: Toxic;

合成路线查看所有的合成路线

  • 23699-74-3

    1-(2-(苯基氨基)苯基)乙酮

  • →

    ~97%

  • 723-89-7

    1-苯基靛红

  • 13797-22-3

    N-Phenylamide of ethanedioic acid methyl ester

  • +

  • 88284-48-4

    2-(三甲基硅)苯基三氟甲烷磺酸盐

  • →

    ~91%

  • 723-89-7

    1-苯基靛红

  • 79-37-8

    草酰氯

  • +

  • 122-39-4

    二苯胺

  • →

    ~91%

  • 723-89-7

    1-苯基靛红

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NL7984000
CHEMICAL NAME :
Indole-2,3-dione, 1-phenyl-
CAS REGISTRY NUMBER :
723-89-7
BEILSTEIN REFERENCE NO. :
0164531
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C14-H9-N-O2
MOLECULAR WEIGHT :
223.24
WISWESSER LINE NOTATION :
T56 BNVVJ BR

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
425 mg/kg
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - respiratory stimulation
REFERENCE :
PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 15,858,1981
毒理学数据：

急性毒性：小鼠腹腔LD50：425mg/kg

生态数据：

通常对水是不危害的，若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

Name: 1- Phenylisatin Material Safety Data Sheet
Synonym: 1H-Indole-2,3-Dione, 1-Phenyl-; 1-Phenyl-1H-Indole-2,3-Dione; 1-Phenyl-Indole-2,3-Dione
CAS: 723-89-7
Section 1 - Chemical Product   MSDS Name:1- Phenylisatin Material Safety Data Sheet
Synonym:1H-Indole-2,3-Dione, 1-Phenyl-; 1-Phenyl-1H-Indole-2,3-Dione; 1-Phenyl-Indole-2,3-Dione
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
723-89-7 1-Phenylisatin ca 100 unlisted
Hazard Symbols: T
Risk Phrases: 23/24/25
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic by inhalation, in contact with skin and if swallowed.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.
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:
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:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. 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# 723-89-7: 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: orange
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 139 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C14H9NO2
Molecular Weight: 223.23
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:
Carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 723-89-7: NL7984000 LD50/LC50:
Not available.
Carcinogenicity:
1-Phenylisatin - 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: T
Risk Phrases:
R 23/24/25 Toxic by inhalation, in contact with skin
and if swallowed.
Safety Phrases:
S 28 After contact with skin, wash immediately
with...
S 28A After contact with skin, wash immediately with
plenty of water.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 37 Wear suitable gloves.
S 38 In case of insufficient ventilation, wear
suitable respiratory equipment.
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# 723-89-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 723-89-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 723-89-7 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：62.08

2、   摩尔体积（m3/mol）：166.7

3、   等张比容（90.2K）：462.9

4、   表面张力（dyne/cm）：59.3

5、   介电常数：

6、   偶极距（10-24cm3）：

7、   极化率：24.61

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:0

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:无

6.拓扑分子极性表面积37.4

7.重原子数量:17

8.表面电荷:0

9.复杂度:333

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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