4-羟基-3-硝基苯甲酸甲酯

4-羟基-3-硝基苯甲酸甲酯 基本信息
CAS号 99-42-3 分子式 C8H7NO5
分子量 197.14500 精确质量 　197.03200
PSA 　92.35000 LogP 　1.61020
我要卖该产品 我要采购该产品
充值推广 查看更多供应商
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：
99-42-3
分子式：
C8H7NO5
分子量：
197.14500
中文名称：
4-羟基-3-硝基苯甲酸甲酯
英文名称：
Methyl 4-hydroxy-3-nitrobenzoate
中文别名：
4-羟基-3-硝基苯甲酸甲酯;
3-硝基-4-羟基苯甲酸甲酯
英文别名：
Methyl 4-hydroxy-3-nitrobenzoate;
methyl 4-hydroxy-3-nitrobenzoate
精确分子量/精确质量：
197.03200
极性分子表面积/PSA：
92.35000
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：
MFCD00014695
EINECS：
202-755-3
BRN：
2115197
InChI：
InChI=1/C8H7NO5/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,10H,1H3/p-1

物化性质展开↓

密度：
1.432 g/cm3
熔点：
74-76°C
沸点：
311.1ºC at 760 mmHg
闪点：
141.9ºC
存储条件/存储方法：

储存于阴凉、干燥、通风的专用爆炸品库房。远离火种、热源。应与氧化剂分开存放，切忌混储。采用防爆型照明、通风设施。禁止使用易产生
火花的机械设备和工具。储区应备有合适的材料收容泄漏物。

稳定性相关：

避免与强氧化剂接触。

其它信息：

1.      性状：晶体状粉末。

2.      密度（g/mL,20℃）：未确定

3.      相对蒸汽密度（g/mL,空气=1）：未确定

4.      熔点（ºC）：74-76

5.      沸点（ºC,常压）：未确定

6.      沸点（ºC, 27mmHg）：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（mmHg,ºC）：未确定

12.   饱和蒸气压（kPa, ºC）：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：
2918290000
危险类别码：
R36/37/38
安全说明：
S26-S36/37/39
RTECS号：
DH2528400
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。
:

合成路线查看所有的合成路线

  • 67-56-1

    甲醇

  • +

  • 616-82-0

    4-羟基-3-硝基苯甲酸

  • →

    ~99%

  • 99-42-3

    4-羟基-3-硝基苯甲酸甲酯

  • 99-76-3

    尼泊金甲酯

  • →

    ~90%

  • 99-42-3

    4-羟基-3-硝基苯甲酸甲酯

  • 616-82-0

    4-羟基-3-硝基苯甲酸

  • +

  • 420-37-1

    三甲基氧鎓四氟硼酸

  • →

    ~82%

  • 99-42-3

    4-羟基-3-硝基苯甲酸甲酯

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DH2528400
CHEMICAL NAME :
Benzoic acid, 4-hydroxy-3-nitro-, methyl ester
CAS REGISTRY NUMBER :
99-42-3
BEILSTEIN REFERENCE NO. :
2115197
LAST UPDATED :
199710
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C8-H7-N-O5

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2500 mg/kg
TOXIC EFFECTS :
Gastrointestinal - ulceration or bleeding from stomach
REFERENCE :
EPASR* United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. (U.S. Environmental Protection Agency, 401 M St., SW, Washington, DC 20460) History unknown. Volume(issue)/page/year: 8EHQ-0287-0657S
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
EPASR* United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. (U.S. Environmental Protection Agency, 401 M St., SW, Washington, DC 20460) History unknown. Volume(issue)/page/year: 8EHQ-0287-0657S
毒理学数据：

急性毒性：大鼠经口LDL0：2500mg/kg；
          大鼠皮肤接触LD50：>2mg/kg；

生态数据：

该物质对水有稍微的危害。

MSDS 展开↓

  Material Safety Data Sheet
Section 1. Identification of the substance
  Methyl 4-hydroxy-3-nitrobenzoate
    Product Name:
    Synonyms:
Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
    H315:        Causes skin irritation    
    H319:        Causes serious eye irritation    
    H335:        May cause respiratory irritation    
    P261:        Avoid breathing dust/fume/gas/mist/vapours/spray    
    Wear protective gloves/protective clothing/eye protection/face protection
    P280:
    P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
    and easy to do – continue rinsing
    P304+P340:        IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing    
    P405:        Store locked up    
Section 3. Composition/information on ingredients.
    Methyl 4-hydroxy-3-nitrobenzoate
    Ingredient name:
    CAS number:        99-42-3    
Section 4. First aid measures
    Immediately wash skin with copious amounts of water for at least 15 minutes while removing
    Skin contact:
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate    
    flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.    
    Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
    Ingestion:
Section 5. Fire fighting measures
    In the event of a fire involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.
Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator    
    Hand precaution:        Wear suitable gloves/gauntlets    
    Skin protection:        Wear suitable protective clothing    
    Eye protection:        Wear suitable eye protection    
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.
Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly qualified    
    in the handling and use of potentially hazardous chemicals, who should take into account the fire,
    health and chemical hazard data given on this sheet.
    Storage:        Store in closed vessels.    
Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.
Section 9. Physical and chemical properties
    Not specified
    Appearance:
    Boiling point:        No data    
    Melting point:        No data    
    Flash point:        No data    
    Density:        No data    
    Molecular formula:        C8H7NO5    
    Molecular weight:        197.1    
Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.
Section 11. Toxicological information
    No data.
Section 12. Ecological information
    No data.
Section 13. Disposal consideration
    Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
    disposal authority, in accordance with national and regional regulations.
Section 14. Transportation information
    Non-harzardous for air and ground transportation.
Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2918290000

概述：
2918290000 其他含酚基但不含其他含氧基羧酸及其酸酐、酰卤化物、过氧化物和过氧酸及它们的衍生物。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。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
监管条件：
A.入境货物通关单B.出境货物通关单
检验检疫：
R.进口食品卫生监督检验S.出口食品卫生监督检验
摘要/Summary：
HS: 2918290000 other carboxylic acids with phenol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) VAT:17.0% 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:5

4.可旋转化学键数量:2

5.互变异构体数量:6

6.拓扑分子极性表面积92.4

7.重原子数量:14

8.表面电荷:0

9.复杂度:236

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

上下游相关产品

上游产品

更多

  • 67-56-1

    甲醇

  • 616-82-0

    4-羟基-3-硝基苯甲酸

  • 99-76-3

    尼泊金甲酯

  • 7664-93-9

    硫酸

  • 420-37-1

    三甲基氧鎓四氟硼酸

下游产品

更多

  • 40258-72-8

    3-溴-4-羟基-5-硝基苯甲酸甲酯

  • 260249-10-3

    3-氨基-5-溴-4-羟基苯甲酸甲酯

  • 758684-29-6

    3,4-二氢-2H-苯并[1,4]恶嗪-6-甲酸甲酯

  • 536-25-4

    3-氨基-4-羟基苯甲酸甲酯

  • 136663-21-3

    2-甲基-1,3-苯并噁唑-5-羧酸甲酯

立即下载安装“化学加”APP
专业、功能强大，随时调用更加方便
下载APP