1-氟-5-甲基-2,4-二硝基苯

1-氟-5-甲基-2,4-二硝基苯 基本信息
CAS号 349-01-9 分子式 C7H5FN2O4
分子量 200.12400 精确质量 　200.02300
PSA 　91.64000 LogP 　2.99690
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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：
349-01-9
3D弹球模型：
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分子式：
C7H5FN2O4
分子量：
200.12400
中文名称：
1-氟-5-甲基-2,4-二硝基苯
英文名称：
1-fluoro-5-methyl-2,4-dinitrobenzene
中文别名：
1-氟-5-甲基-2,4-二硝基苯;
2,4-二硝基-5-氟代甲苯
英文别名：
1-fluoro-5-methyl-2,4-dinitrobenzene;
Toluene,3-fluoro-4,6-dinitro;
5-Fluor-2,4-dinitro-toluol;
1-FLUORO-5-METHYL-2,4-DINITROBENZENE;
1-fluoro-5-methyl-2,4-dinitro-benzene;
5-fluoro-2,4-dinitrotoluene;
2,4-Dinitro-5-fluorotoluene;
1-fluoro-2,4-dinitro-5-methyl-benzene
精确分子量/精确质量：
200.02300
极性分子表面积/PSA：
91.64000
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。
InChI：
InChI=1/C7H5FN2O4/c1-4-2-5(8)7(10(13)14)3-6(4)9(11)12/h2-3H,1H3

物化性质展开↓

密度：
1.497g/cm3
熔点：
82°C
沸点：
319ºC at 760mmHg
闪点：
146.8ºC
折射率：
1.575
其它信息：

一、物性数据

性状：不可用

密度（g/mL,25/4℃）： 不可用

相对蒸汽密度（g/mL,空气=1）：不可用

熔点（ºC）：82

沸点（ºC,常压）：不可用

沸点（ºC,5.2kPa）： 不可用

折射率： 不可用

闪点（ºC）： 不可用

比旋光度（º）： 不可用

自燃点或引燃温度（ºC）： 不可用

蒸气压（kPa,25ºC）： 不可用

饱和蒸气压（kPa,60ºC）： 不可用

燃烧热（KJ/mol）：不可用

临界温度（ºC）： 不可用

临界压力（KPa）： 不可用

油水（辛醇/水）分配系数的对数值：不可用 

爆炸上限（%,V/V）：不可用

爆炸下限（%,V/V）： 不可用

溶解性：不可用

安全信息展开↓

海关代码：
2904909090
危险类别码：
R20/21/22
安全说明：
S36/37/39-S45
安全标志：
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：
Xi: Irritant;

合成路线查看所有的合成路线

  • 352-70-5

    3-氟甲苯

  • →

    ~82%

  • 349-01-9

    1-氟-5-甲基-2,4-二硝基苯

  • +

  • 110600-90-3

    3-fluoro-2,6-dinitrotoluene

  • 352-70-5

    3-氟甲苯

  • →

    ~70%

  • 349-01-9

    1-氟-5-甲基-2,4-二硝基苯

毒理性展开↓

毒理学数据：

二、毒理学数据：

急性毒性：不可用 。

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: 1-Fluoro-5-methyl-2 4-dinitrobenzene 97% Material Safety Data Sheet
Synonym: 5-Fluoro-2,4-dinitrotoluen
CAS: 349-01-9
Section 1 - Chemical Product   MSDS Name:1-Fluoro-5-methyl-2 4-dinitrobenzene 97% Material Safety Data Sheet
Synonym:5-Fluoro-2,4-dinitrotoluen
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
349-01-9 1-Fluoro-5-methyl-2,4-dinitrobenzene 97% 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.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Toxic in contact with skin.
Ingestion:
May cause irritation of the digestive tract. Toxic if swallowed.
Inhalation:
May cause respiratory tract irritation. Toxic if inhaled.
Chronic:
Not available.
Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid immediately. Wash mouth out with water.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
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# 349-01-9: 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: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 82 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: C7H5FN2O4
Molecular Weight: 200
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, reducing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 349-01-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Fluoro-5-methyl-2,4-dinitrobenzene - 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
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: II
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: II
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: II
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 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 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# 349-01-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 349-01-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 349-01-9 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：2904909090

概述：
2904909090 其他烃的磺化、硝化、亚硝化衍生物（不论是否卤化）. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
HS:2904909090 sulphonated, nitrated or nitrosated derivatives of hydrocarbons, whether or not halogenated VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

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：44.16

2、   摩尔体积（m3/mol）：133.6

3、   等张比容（90.2K）：363.0

4、   表面张力（dyne/cm）：54.5

5、   极化率（10-24cm3）：17.50

计算化学数据

1.疏水参数计算参考值（XlogP）:2

2.氢键供体数量:0

3.氢键受体数量:5

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91.6

7.重原子数量:14

8.表面电荷:0

9.复杂度:249

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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