2,3-二硝基甲苯

2,3-二硝基甲苯 基本信息
CAS号 602-01-7 分子式 C7H6N2O4
分子量 182.13400 精确质量 　182.03300
PSA 　91.64000 LogP 　2.85780
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目录
基本信息 制备方法与用途 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：
602-01-7
3D弹球模型：
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分子式：
C7H6N2O4
分子量：
182.13400
中文名称：
2,3-二硝基甲苯
英文名称：
1-methyl-2,3-dinitrobenzene
中文别名：
2,3-二硝基甲苯;
1-甲基-2,3-二硝基苯;
3-甲基-1,2-二硝基苯;
2,3-二氟-4-碘苯甲醛
英文别名：
1-methyl-2,3-dinitrobenzene;
Toluene,2,3-dinitro;
Benzene,1-methyl-2,3-dinitro;
2,3-DNT;
2,3-Dinitrotoluol;
1,3-dinitrotoluene;
2,3-DINITROTOLUENE
精确分子量/精确质量：
182.03300
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。
贝尔斯坦号/MDL：
MFCD00007178
EINECS：
210-013-5
PubChem：
24869584
BRN：
2212428
InChI：
InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3

生产制备方法及用途展开↓

制备方法

2-亚硝基-3-硝基甲苯和65%硝酸在40-55℃反应2.5h,冷却,过滤,洗涤,干燥,即得2,3-二硝基甲

合成制备方法

 

2-亚硝基-3-硝基甲苯和65%硝酸在40-55℃反应2.5h，冷却，过滤，洗涤，干燥，即得2,3-二硝基甲

用途简介

用于有机合成

用途

 用于有机合成

物化性质展开↓

密度：
1.407 g/cm3
熔点：
59-61 °C(lit.)
沸点：
331.5ºC at 760 mmHg
闪点：
170.2ºC
存储条件/存储方法：

  本品应密封保存

稳定性相关：

常温常压下稳定

其它信息：

1.       性状：黄色针状结晶

2.       密度（g/mL,25/4℃）：

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：59-61

5.       沸点（ºC,常压）：

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率：n20/D 1.428(lit.)

8.       闪点（ºC）：113

9.       比旋光度（º）：

10.    自燃点或引燃温度（ºC）：

11.    蒸气压（kPa,25ºC）：

12.    饱和蒸气压（kPa,60ºC）：

13.    燃烧热（KJ/mol）：

14.    临界温度（ºC）：

15.    临界压力（KPa）：

16.    油水（辛醇/水）分配系数的对数值：

17.    爆炸上限（%,V/V）：

18.    爆炸下限（%,V/V）：

19.    溶解性：不溶于水

安全信息展开↓

包装等级：
II
风险类别：
6.1(a)
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R45
安全说明：
S53-S45-S60-S61
RTECS号：
XT1400000
安全标志：
S16:远离火源。
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）。
S53:避免暴露——使用前先阅读专门的说明。
S60:本物质残余物和容器必须作为危险废物处理。
S61:避免排放到环境中。参考专门的说明/安全数据表。
危险标志：
T: Toxic;N: Dangerous for the environment;

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    2,3-二硝基甲苯

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化学图谱

  1. 2,3-二硝基甲苯红外图谱(IR1)

  2. 2,3-二硝基甲苯红外图谱(IR2)

  3. 2,3-二硝基甲苯质谱(MS)

  4. 2,3-二硝基甲苯核磁图(13CNMR)

  5. 2,3-二硝基甲苯核磁图(1HNMR)

上一页 1/5 下一页

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XT1400000
CHEMICAL NAME :
Toluene, 2,3-dinitro-
CAS REGISTRY NUMBER :
602-01-7
BEILSTEIN REFERENCE NO. :
2212428
LAST UPDATED :
199710
DATA ITEMS CITED :
12
MOLECULAR FORMULA :
C7-H6-N2-O4
MOLECULAR WEIGHT :
182.15
WISWESSER LINE NOTATION :
WNR B1 FNW

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
911 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1072 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value

MUTATION DATA

TYPE OF TEST :
DNA damage
TEST SYSTEM :
Rodent - rat Liver
REFERENCE :
SinJF# Personal Communication from J.F. Sina, Merck Institute for Therapeutic Research, West Point, PA 19486, Oct. 26, 1982 Volume(issue)/page/year: 26OCT1982 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH RECOMMENDED EXPOSURE LEVEL (REL) : NIOSH REL TO 2,3-DINITROTOLUENE-air:10H CA TWA 1.5 mg/m3 (Sk) REFERENCE : NIOSH* National Institute for Occupational Safety and Health, U.S. Dept. of Health, Education, and Welfare, Reports and Memoranda. Volume(issue)/page/year: DHHS #92-100,1992
生态数据：

该物质有毒,对环境可能有危害，应给予特别注意

MSDS 展开↓

Name: 2 3-Dinitrotoluene 99% Material Safety Data Sheet
Synonym: 1-Methyl-2,3-Dinitrobenzene
CAS: 602-01-7
Section 1 - Chemical Product   MSDS Name:2 3-Dinitrotoluene 99% Material Safety Data Sheet
Synonym:1-Methyl-2,3-Dinitrobenzene
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
602-01-7 2,3-Dinitrotoluene 99 210-013-5
Hazard Symbols: T N
Risk Phrases: 23/24/25 45 48/22 62 50/53
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic by inhalation, in contact with skin and if swallowed. May cause cancer. Harmful : danger of serious damage to health by prolonged exposure if swallowed. Possible risk of impaired fertility. Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
May cause skin irritation. May cause cyanosis of the extremities.
Ingestion:
May cause irritation of the digestive tract. May cause liver damage.
Methemoglobinemia is characterized by dizziness, drowsiness, headache, shortness of breath, cyanosis (bluish discoloration of skin due to deficient oxygenation of the blood), rapid heart rate and chocolate-brown colored blood. Overexposure may cause methemoglobinemia. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. Methemoglobinemia is characterized by dizziness, drowsiness, headache, shortness of breath, cyanosis (bluish discoloration of skin due to deficient oxygenation of the blood), rapid heart rate and chocolate-brown blood. Inhalation can cause systemic acidosis and methemoglobinemia.
May cause liver damage.
Chronic:
Prolonged exposure may cause anemia and methemoglobinemia, characterized by dizziness, drowsiness, headache, breath shortness, cyanosis (bluish skin due to deficient oxygenation of the blood), rapid heart rate and chocolate-brown colored blood. May cause cancer according to animal studies. Chronic exposure may cause liver damage. There is a danger of cumulative effects.
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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
Alcoholic beverage consumption may enhance the toxic effects of this substance. For methemoglobinemia, administer oxygen alone or with Methylene Blue depending on the methemoglobin concentration in the blood.
Antidote: Methylene blue, alone or in combination with oxygen is indicated as a treatment in nitrite induced methemoglobinemia.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels below recommended exposure limits. Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower.
Exposure Limits CAS# 602-01-7: CAS# 25321-14-6: United States OSHA: 1.5 mg/m3 TWA Belgium - TWA: 0.15 mg/m3 VLE Malaysia: 0.2 mg/m3 TWA Spain: 0.15 mg/m3 VLA-ED Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Crystals
Color: light yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 59.00 - 61.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H6N2O4
Molecular Weight: 182.14
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 602-01-7: XT1400000 CAS# 25321-14-6: XT1300000 LD50/LC50:
CAS# 602-01-7: Draize test, rabbit, skin: 500 mg/24H Mild; Oral, mouse: LD50 = 1072 mg/kg; Oral, rat: LD50 = 911 mg/kg.
CAS# 25321-14-6: Oral, mouse: LD50 = 750 mg/kg.
Carcinogenicity:
2,3-Dinitrotoluene - Not listed by ACGIH, IARC, or NTP.
Dinitrotoluene (mixed isomers) - ACGIH: A3 - Confirmed animal carcinogen with unknown relevance to California: carcinogen, initial date 5/1/96 Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
  Ecotoxicity:
Fish: Bluegill/Sunfish: 330ug/L; 96H; Static Other For more information, see "HANDBOOK OF ENVIRONMENTAL FATE AND EXPOSURE DATA."
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: DINITROTOLUENES
Hazard Class: 6.1
UN Number: 2038
Packing Group: II
IMO
Shipping Name: DINITROTOLUENES
Hazard Class: 6.1
UN Number: 2038
Packing Group: II
RID/ADR
Shipping Name: DINITROTOLUENES
Hazard Class: 6.1
UN Number: 2038
Packing group: II
USA RQ: CAS# 25321-14-6: 10 lb final RQ; 4.54 kg final RQ
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T N
Risk Phrases:
R 45 May cause cancer.
R 23/24/25 Toxic by inhalation, in contact with skin
and if swallowed.
R 48/22 Harmful : danger of serious damage to health
by prolonged exposure if swallowed.
R 50/53 Very toxic to aquatic organisms, may cause
long-term adverse effects in the aquatic environment.
R 62 Possible risk of impaired fertility.
Safety Phrases:
S 53 Avoid exposure - obtain special instructions
before use.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
S 60 This material and its container must be
disposed of as hazardous waste.
S 61 Avoid release to the environment. Refer to
special instructions/safety data sheets.
WGK (Water Danger/Protection)
CAS# 602-01-7: No information available.
CAS# 25321-14-6: No information available.
Canada
CAS# 602-01-7 is listed on Canada's NDSL List.
CAS# 25321-14-6 is listed on Canada's DSL List.
CAS# 602-01-7 is not listed on Canada's Ingredient Disclosure List.
CAS# 25321-14-6 is listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 602-01-7 is listed on the TSCA inventory.
CAS# 25321-14-6 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

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: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91.6

7.重原子数量:13

8.表面电荷:0

9.复杂度:220

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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