6-硝基苯酞

6-硝基苯酞 基本信息
CAS号 610-93-5 分子式 C8H5NO4
分子量 179.13000 精确质量  179.02200
PSA  72.12000 LogP  1.78840

基本信息 展开↓

CAS号:
610-93-5
3D弹球模型:
立即前往扯扯看
分子式:
C8H5NO4
分子量:
179.13000
中文名称:
6-硝基苯酞
英文名称:
6-Nitrophthalide
中文别名:
6-硝基苯酞;
6-硝基-1,3-二氢异苯并呋喃-1-酮;
6-硝基四氯苯酞;
6-硝苯酞酯
英文别名:
6-Nitrophthalide;
6-nitro-3H-2-benzofuran-1-one
精确分子量/精确质量:
179.02200
极性分子表面积/PSA:
72.12000
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:
MFCD00033529
PubChem:
24847252
InChI:
InChI=1/C8H5NO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3H,4H2

物化性质展开↓

外观与性状:
淡黄色结晶粉末
密度:
1.519g/cm3
熔点:
140-145 °C(lit.)
沸点:
413.4ºC at 760 mmHg
闪点:
229.6ºC
折射率:
1.632
存储条件/存储方法:

贮存:

将密器密封,储存密封的主藏器内,并放在阴凉, 干爽的位置。

稳定性相关:

性质与稳定性:

常温常压下,或不分解产物。

安全信息展开↓

海关代码:
2932209090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
20/21/2
安全说明:
S24/25
安全标志:
S24/25:防止皮肤和眼睛接触。
危险标志:
Xi

合成路线查看所有的合成路线

  • 87-41-2

    苯酞

  • ~95%

  • 610-93-5

    6-硝基苯酞

  • 5466-84-2

    4-硝基苯酐

  • ~77%

  • 610-93-5

    6-硝基苯酞

  • 5466-84-2

    4-硝基苯酐

  • ~20%

  • 610-93-5

    6-硝基苯酞

  • +

  • 67081-02-1

    5-nitrophthalide

化学图谱

  1. 6-硝基苯酞红外图谱(IR1)

  2. 6-硝基苯酞红外图谱(IR2)

  3. 6-硝基苯酞质谱(MS)

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毒理性展开↓

生态数据:

三、生态学数据:

1、其它有害作用:该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: 6-Nitrophthalide 97% Material Safety Data Sheet
Synonym:
CAS: 610-93-5
Section 1 - Chemical Product   MSDS Name:6-Nitrophthalide 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
610-93-5 6-Nitrophthalide 97% unlisted
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.
Ingestion:
May cause irritation of the digestive tract.
Inhalation:
May cause respiratory tract irritation.
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. 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.
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# 610-93-5: 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: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 140 - 145 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:
Molecular Weight: 179.13

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 610-93-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
6-Nitrophthalide - Not listed by ACGIH, IARC, or NTP.

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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 610-93-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 610-93-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 610-93-5 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:2932209090

概述:
2932209090. 其他内酯. 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
摘要/Summary:
2932209090. other lactones. 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


五、分子性质数据:

1   摩尔折射率:42.09

2   摩尔体积(m3/mol):117.9

3   等张比容(90.2K):335.0

4   表面张力(dyne/cm):65.1

5 极化率(10-24cm3):16.68

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:4

4.可旋转化学键数量:0

5.互变异构体数量:无

6.拓扑分子极性表面积72.1

7.重原子数量:13

8.表面电荷:0

9.复杂度:247

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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