2-甲氧基-5-硝基苯酚

2-甲氧基-5-硝基苯酚 基本信息
CAS号 636-93-1 分子式 C7H7NO4
分子量 169.13500 精确质量 　169.03800
PSA 　75.28000 LogP 　1.83220
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目录
基本信息 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
636-93-1
3D弹球模型：
立即前往扯扯看
分子式：
C7H7NO4
分子量：
169.13500
中文名称：
2-甲氧基-5-硝基苯酚
英文名称：
2-Methoxy-5-nitrophenol
中文别名：
2-甲氧基-5-硝基苯酚;
5-硝基邻甲氧基苯酚;
5-硝基愈疮木酚;
5-硝基愈创木酚;
2-羟基-1-甲氧基-5-硝基苯
英文别名：
2-Methoxy-5-nitrophenol;
2-Hydroxy-4-nitroanisole;
Phenol,2-methoxy-5-nitro;
5-nitro-2-methoxyphenol;
3-HYDROXY-4-METHOXYNITROBENZENE;
5-nitroguaiacol;
2-Methoxy-5-nitro-phenol;
2-Methoxy-5-nitrophe
精确分子量/精确质量：
169.03800
极性分子表面积/PSA：
75.28000
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：
MFCD00015561
EINECS：
211-269-0
PubChem：
24883823
BRN：
2047074
InChI：
InChI=1/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3

物化性质展开↓

外观与性状：
白色至灰白色固体
密度：
1.367g/cm3
熔点：
103-107 °C(lit.)
沸点：
110-112 °C1 mm Hg(lit.)
闪点：
110-112°C/1mm
折射率：
1.583
存储条件/存储方法：

存放在密封容器内，并放在阴凉，干燥处。储存的地方必须远离氧化剂。

稳定性相关：

远离氧化物。

其它信息：

1.       性状：黄色粉末。

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）：103-107

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：未确定。

安全信息展开↓

包装等级：
III
海关代码：
29095090
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
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,Xi

合成路线查看所有的合成路线

  • 709-09-1

    1,2-二甲氧基-4-硝基苯

  • →

    ~97%

  • 636-93-1

    2-甲氧基-5-硝基苯酚

  • 2620-44-2

    1,2-亚甲基双氧-4-硝基苯

  • →

    ~94%

  • 636-93-1

    2-甲氧基-5-硝基苯酚

  • 3316-09-4

    4-硝基儿茶酚

  • +

  • 77-78-1

    硫酸二甲酯

  • →

    ~92%

  • 636-93-1

    2-甲氧基-5-硝基苯酚

化学图谱

  1. 2-甲氧基-5-硝基苯酚质谱(MS)

  2. 2-甲氧基-5-硝基苯酚核磁图(13CNMR)

  3. 2-甲氧基-5-硝基苯酚核磁图(1HNMR)

  4. 2-甲氧基-5-硝基苯酚红外图谱(IR1)

  5. 2-甲氧基-5-硝基苯酚红外图谱(IR2)

  6. 2-甲氧基-5-硝基苯酚Raman光谱

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毒理性展开↓

毒理学数据：

主要的刺激性影响：

在皮肤上面：刺激皮肤和粘膜

在眼睛上面: 刺激的影响

致敏作用：没有已知的敏化作用。

生态数据：

对水稍微有危害的，不要让未稀释或者大量产品接触地下水，水道或者污水系统。若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

  5-Nitroguaiacol      Revision number: 5    
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        5-Nitroguaiacol    
    
  Revision number:        5    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Skin corrosion/irritation        Category 2    
    Category 2A
  Serious eye damage/eye irritation
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Warning    
  Hazard statements        Causes skin irritation    
    Causes serious eye irritation
  Precautionary statements:
    Wash hands thoroughly after handling.
  [Prevention]
    Wear protective gloves/eye protection/face protection.
    IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
  [Response]
    if present and easy to do. Continue rinsing.
    If eye irritation persists: Get medical advice/attention.
    IF ON SKIN: Gently wash with plenty of soap and water.
    If skin irritation occurs: Get medical advice/attention.
    Take off contaminated clothing and wash before reuse.
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        5-Nitroguaiacol    
  Percent:        >97.0%(T)    
  CAS Number:        636-93-1    
  Synonyms:        2-Methoxy-5-nitrophenol , 2-Hydroxy-1-methoxy-4-nitrobenzene    
    C7H7NO4
  Chemical Formula:
Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Get medical advice/attention if you feel unwell.
  5-Nitroguaiacol
Section 4. FIRST AID MEASURES
  Skin contact:        Remove/Take off immediately all contaminated clothing. Gently wash with plenty of    
    soap and water. If skin irritation or rash occurs: Get medical advice/attention.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present    
    and easy to do. Continue rinsing. If eye irritation persists: Get medical
    advice/attention.
  Ingestion:        Get medical advice/attention if you feel unwell. Rinse mouth.    
    A rescuer should wear personal protective equipment, such as rubber gloves and air-
  Protection of first-aiders:
    tight goggles.
Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, foam, water spray, carbon dioxide.    
  media:
  Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
  from the chemical:        generate poisonous fume.    
  Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
    method according to the surrounding situation is used. Uninvolved persons should
    evacuate to a safe place. In case of fire in the surroundings: Remove movable
    containers if safe to do so.
  Special protective        When extinguishing fire, be sure to wear personal protective equipment.    
  equipment for firefighters:
Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions,        Use personal protective equipment. Keep people away from and upwind of spill/leak.    
  protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
  emergency procedures: roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
  containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
  up: appropriate laws and regulations.
Section 7. HANDLING AND STORAGE
  Precautions for safe handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent dispersion of dust. Wash hands and face thoroughly after handling.
    Use a local exhaust if dust or aerosol will be generated.
  Advice on safe handling: Avoid contact with skin, eyes and clothing.
  Conditions for safe storage, including any
  incompatibilities
  Storage conditions:        Keep container tightly closed. Store in a cool and dark place.    
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Comply with laws.    
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust as possible so that workers should not be    
    exposed directly. Also install safety shower and eye bath.
  Personal protective equipment
  Respiratory protection: Dust respirator. Follow local and national regulations.
  Hand protection:        Protective gloves.    
    Safety glasses. A face-shield, if the situation requires.
  Eye protection:
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Solid    
    Crystal- Powder
  Form:
  Colour:        Pale yellow - Yellow green    
    No data available
  Odour:
  5-Nitroguaiacol
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  pH: No data available
  Melting point/freezing point:105°C
  Boiling point/range:        112°C/0.1kPa    
  Flash point:        No data available    
  Flammability or explosive
  limits:
  Lower:        No data available    
  Upper:        No data available    
  Relative density:        No data available    
  Solubility(ies):
  [Water]        No data available    
  [Other solvents]
  Soluble:        Methanol    
Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents, Strong bases
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx)
  products:
Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        No data available    
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  IARC =        No data available    
  NTP =        No data available    
  Reproductive toxicity:        No data available    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
  Crustacea:        No data available    
    No data available
  Algae:
  Persistence / degradability: No data available
    No data available
  Bioaccumulative
  potential(BCF):
  Mobility in soil
  Log Pow:        No data available    
  Soil adsorption (Koc):        No data available    
  Henry's Law        No data available    
  constant(PaM3/mol):
Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
    with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
    Observe all federal, state and local regulations when disposing of the substance.
Section 14. TRANSPORT INFORMATION
  Hazards Class:        Does not correspond to the classification standard of the United Nations    
  UN-No:        Not listed    
  5-Nitroguaiacol
Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
  and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
    loading and unloading were prescribed.

SECTION 16 - ADDITIONAL INFORMATION
N/A

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：41.35

2、   摩尔体积（cm3/mol）：123.7

3、   等张比容（90.2K）：334.4

4、   表面张力（dyne/cm）：53.4

5、   极化率（10-24cm3）：16.29

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:1

5.互变异构体数量:3

6.拓扑分子极性表面积75.3

7.重原子数量:12

8.表面电荷:0

9.复杂度:167

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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