4-羟基-3-硝基苯甲腈

4-羟基-3-硝基苯甲腈 基本信息
CAS号 3272-08-0 分子式 C7H4N2O3
分子量 164.11800 精确质量 　164.02200
PSA 　89.84000 LogP 　1.69528
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目录
基本信息 物化性质 安全信息 合成路线 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
3272-08-0
3D弹球模型：
立即前往扯扯看
分子式：
C7H4N2O3
分子量：
164.11800
中文名称：
4-羟基-3-硝基苯甲腈
英文名称：
4-Hydroxy-3-nitrobenzonitrile
中文别名：
4-羟基-3-硝基苯甲腈;
3-硝基-4-羟基苯甲腈;
4-羟基-3-硝基苯甲肼;
2-硝-4-氰基苯酚
英文别名：
4-Hydroxy-3-nitrobenzonitrile;
4-Hydroxy-3-nitro-benzonitrile;
EINECS 221-899-8;
3-nitro-4-hydroxybenzonitrile;
4-hydroxy-3-mitrobenzonitrile;
4-hydroxy-3-nitrobenzenecarbonitrile;
4-Cyano-2-nitrophenol;
2-Nitro-4-cyanophenol
精确分子量/精确质量：
164.02200
极性分子表面积/PSA：
89.84000
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：
MFCD00070775
EINECS：
221-899-8
PubChem：
24861261
InChI：
InChI=1/C7H4N2O3/c8-4-5-1-2-7(10)6(3-5)9(11)12/h1-3,10H/p-1

物化性质展开↓

外观与性状：
黄色固体粉末
密度：
1.49 g/cm3
熔点：
146-148 °C(lit.)
沸点：
288.9ºC at 760 mmHg
闪点：
128.5ºC
存储条件/存储方法：

密封储存，储存于阴凉、干燥的库房。

稳定性相关：

避免与不相容材料，铁锈接触。
与强氧化剂，酸，醋酸酐，酸性氯化物，二氧化碳反应。

其它信息：

1.      性状：黄色粉末

2.      密度（g/mL,25℃）：未确定

3.      相对蒸汽密度（g/mL,空气=1）：未确定

4.      熔点（ºC）：146-148

5.      沸点（ºC,常压）：未确定

6.      沸点（ºC,10mmHg）：未确定

7.      折射率(n20/D)：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（mPa,20ºC）：未确定

12.   饱和蒸气压（kPa,25ºC）：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：未确定

安全信息展开↓

海关代码：
2926909090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R20/21/22;R36/37/38
安全说明：
S26-S37/39-S36/37/39
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
:
危险标志：
Xn:Harmful;

合成路线查看所有的合成路线

  • 3011-34-5

    4-羟基-3-硝基苯甲醛

  • →

    ~95%

  • 3272-08-0

    4-羟基-3-硝基苯甲腈

  • 767-00-0

    4-羟基苯甲腈

  • →

    ~95%

  • 3272-08-0

    4-羟基-3-硝基苯甲腈

  • 939-80-0

    4-氯-3-硝基苯甲腈

  • →

    ~49%

  • 3272-08-0

    4-羟基-3-硝基苯甲腈

MSDS 展开↓

Name: 4-Hydroxy-3-nitrobenzonitrile 97% Material Safety Data Sheet
Synonym: 4-Cyano-2-nitropheno
CAS: 3272-08-0
Section 1 - Chemical Product   MSDS Name:4-Hydroxy-3-nitrobenzonitrile 97% Material Safety Data Sheet
Synonym:4-Cyano-2-nitropheno
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
3272-08-0 4-Hydroxy-3-nitrobenzonitrile 97% 221-899-8
Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant 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:
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# 3272-08-0: 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: Crystalline powder
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 146 - 148 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: C7H4N2O3
Molecular Weight: 164.12
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, acids, acetic anhydride, acid chlorides, carbon dioxide.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 3272-08-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Hydroxy-3-nitrobenzonitrile - 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
No information available.
IMO
No information available.
RID/ADR
No information available.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 3272-08-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 3272-08-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3272-08-0 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：2926909090

概述：
2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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:1

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:4

6.拓扑分子极性表面积89.8

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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