2-硝基甲苯

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 结构与计算化学
  • 上游产品
  • 下游产品
  • 表征图谱

2-硝基甲苯 基本信息

中文名称:
2-硝基甲苯 
中文别名:
2-硝基甲苯;
1-甲基-2-硝基苯;
甲基邻硝基苯;
邻硝基甲苯 
英文名称:
Benzene,1-methyl-2-nitro-
英文别名:
2-nitrotoluene;
2NT;
ONT;
ortho-nitrotoluene;
o-itrotoluene;
2-Nitrotoluene;
O-NITROTOLUENE;
o-nitrotolueneu;
o-methylnitrobenzene;
o-nitrotoluol;
Toluene,o-nitro;
mononitrotoluene;
o-nitro-toluen;
2-nitro toluene;
2-Nitrotoluol;
2-methylnitrobenzene 
CAS No.:
88-72-2
分 子 式:

C7H7NO2

分 子 量:
137.14
精确分子量:
137.04800
PSA:
45.82000
MDL:
MFCD00007157
EINECS:
201-853-3
BRN:
1907580
InChI:
The Key: PLAZTCDQAHEYBI-UHFFFAOYSA-N
危险品标志:

T:Toxic
N:Dangerous for the environment
 

风险术语:

R23/24/25; R33; R51/53;

安全术语:

S28B; S37; S45;

分子结构式:
SDS:
查看

2-硝基甲苯 制备方法及用途

制备方法

甲苯用混酸硝化,生成混合的硝基甲苯,其中主要是邻硝基甲苯(约占三分之二)和对硝基甲苯(约占三分之一),经分离即得纯品。将甲苯加入反应器中,冷却至25℃以下,加入配好的混酸(即硝酸25-30%,硫酸55-58%及水20-21%),调节温度不得超过50℃。连续搅拌1-2h,然后静置6h,将生成的硝基甲苯分离,水洗,碱洗,除去未反应的甲苯及脂肪族化合物,粗制硝基甲苯产品的组成为邻硝基甲苯55-60%、间位2-5%,对位35-40%。收率90-95%。利用沸点与熔点的差别进行粗馏与晶析,可分离出各异构体。即先将粗制硝基甲苯经真空蒸馏,分离出大部分的邻硝基甲苯,残余的含有较多对硝基甲苯的馏分,再经减压蒸馏分出,经冷却,结晶,分离即得成品。高沸点的焦油状物质残存在蒸馏釜中。间位硝基甲苯含在分离对位体后的母液中,经反复积累后再精馏获得。邻位和对位硝基甲苯纯度可分别达98%和99%。国内工艺芝程为两锅串联,反应温度主锅为40-45℃,次锅为50-55℃。混酸的配制大致相仿,硝酸26-28%,硫酸56-57%,水16-18%。原料消耗定额:甲苯(98%)800kg/t、硝酸(98%)470kg/t、硫酸(92.5%)450kg/t、烧碱(42%)100kg/t。

合成制备方法

甲苯用混酸硝化,生成混合的硝基甲苯,其中主要是邻硝基甲苯(约占三分之二)和对硝基甲苯(约占三分之一),经分离即得纯品。将甲苯加入反应器中,冷却至25℃以下,加入配好的混酸(即硝酸25-30%,硫酸55-58%及水20-21%),调节温度不得超过50℃。连续搅拌1-2h,然后静置6h,将生成的硝基甲苯分离,水洗,碱洗,除去未反应的甲苯及脂肪族化合物,粗制硝基甲苯产品的组成为邻硝基甲苯55-60%、间位2-5%,对位35-40%。收率90-95%。利用沸点与熔点的差别进行粗馏与晶析,可分离出各异构体。即先将粗制硝基甲苯经真空蒸馏,分离出大部分的邻硝基甲苯,残余的含有较多对硝基甲苯的馏分,再经减压蒸馏分出,经冷却,结晶,分离即得成品。高沸点的焦油状物质残存在蒸馏釜中。间位硝基甲苯含在分离对位体后的母液中,经反复积累后再精馏获得。邻位和对位硝基甲苯纯度可分别达98%和99%。国内工艺芝程为两锅串联,反应温度主锅为40-45℃,次锅为50-55℃。混酸的配制大致相仿,硝酸26-28%,硫酸56-57%,水16-18%。原料消耗定额:甲苯(98%)800kg/t、硝酸(98%)470kg/t、硫酸(92.5%)450kg/t、烧碱(42%)100kg/t。

用途简介

用于染料、医药、农药及塑料等工业。

用途

1.主要用于生产邻甲苯胺、联甲苯胺,是染料、涂料、塑料和医药的重要原料。在医药工业用于生产硝苯吡啶、痛惊宁、丙咪嗪盐酸盐、溴已胺盐酸盐、双氯苯唑青霉素钠等。还用作溶剂。

2.用于各种染料合成。[23]

2-硝基甲苯 物化性质

外观与性状:
淡黄色至暗黄色-绿色液体
密度:
1.163 g/mL at 25 °C(lit.)
熔点:
-9 °C
沸点:
225 °C(lit.)
闪点:
223 °F
水溶解性:
0.44 g/L (20 ºC)
折射率:
n20/D 1.546(lit.)
存储条件/存储方法:
库房通风低温干燥,与氧化剂、食品添加剂分开存放
稳定性相关:

1.稳定性[17]  稳定

2.禁配物[18]  强氧化剂、强还原剂、强碱

3.避免接触的条件[19]  受热

4.聚合危害[20]  不聚合

5.分解产物[21]  氮氧化物

其它信息:

1.性状:微黄色液体[1]

2.熔点(℃):-9.5[2]

3.沸点(℃):222[3]

4.相对密度(水=1):1.16[4]

5.相对蒸气密度(空气=1):4.72[5]

6.饱和蒸气压(kPa):0.03(25℃)[6]

7.燃烧热(kJ/mol):-3593.1[7]

8.临界压力(MPa):3.8[8]

9.辛醇/水分配系数:2.3[9]

10.闪点(℃):106(CC);95(OC)[10]

11.引燃温度(℃):305[11]

12.爆炸上限:暂无资料

13.爆炸下限(%):2.2[12]

14.溶解性:不溶于水,溶于乙醇、乙醚、苯、丙酮、氯仿、石油醚。[13]

2-硝基甲苯 安全信息

包装等级:
II
风险类别:
6.1
海关代码:
29042000
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R22;R45;R46;R51/53;R62
安全说明:
S53-S45-S61-S27-S16
RTECS号:
XT3150000
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)。
S53:避免暴露——使用前先阅读专门的说明。
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:Dangerousfortheenvironment;

2-硝基甲苯 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XT3150000
CHEMICAL NAME :
Toluene, o-nitro-
CAS REGISTRY NUMBER :
88-72-2
LAST UPDATED :
199712
DATA ITEMS CITED :
38
MOLECULAR FORMULA :
C7-H7-N-O2
MOLECULAR WEIGHT :
137.15
WISWESSER LINE NOTATION :
WNR B1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
891 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
790 mg/m3
TOXIC EFFECTS :
Brain and Coverings - recordings from specific areas of CNS Liver - fatty liver degeneration Blood - methemoglobinemia-carboxyhemoglobin
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
970 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
328 mg/m3
TOXIC EFFECTS :
Brain and Coverings - recordings from specific areas of CNS Liver - fatty liver degeneration Blood - methemoglobinemia-carboxyhemoglobin
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
1750 mg/kg
TOXIC EFFECTS :
Brain and Coverings - recordings from specific areas of CNS Liver - fatty liver degeneration Blood - methemoglobinemia-carboxyhemoglobin
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
32123 mg/kg/13W-C
TOXIC EFFECTS :
Liver - changes in liver weight Blood - changes in platelet count Related to Chronic Data - changes in testicular weight
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
54600 mg/kg/26W-C
TOXIC EFFECTS :
Liver - changes in liver weight Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - changes in testicular weight
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
70343 mg/kg/13W-C
TOXIC EFFECTS :
Sense Organs and Special Senses (Olfaction) - olfactory nerve change Liver - changes in liver weight Kidney, Ureter, Bladder - changes in bladder weight
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
8400 mg/kg/14D-I
TOXIC EFFECTS :
Blood - changes in other cell count (unspecified)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
54600 mg/kg/26W-C
TOXIC EFFECTS :
Tumorigenic - neoplastic by RTECS criteria Reproductive - Tumorigenic effects - other reproductive system tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
32123 mg/kg
SEX/DURATION :
male 13 week(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count) Reproductive - Paternal Effects - testes, epididymis, sperm duct
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
69154 mg/kg
SEX/DURATION :
female 13 week(s) pre-mating
TOXIC EFFECTS :
Reproductive - Maternal Effects - menstrual cycle changes or disorders
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
140 gm/kg
SEX/DURATION :
male 13 week(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count)
TYPE OF TEST :
DNA adduct
TYPE OF TEST :
Unscheduled DNA synthesis

MUTATION DATA

TYPE OF TEST :
Sister chromatid exchange
TEST SYSTEM :
Rodent - hamster Ovary
REFERENCE :
EMMUEG Environmental and Molecular Mutagenesis. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.10- 1987- Volume(issue)/page/year: 10(Suppl 10),1,1987 *** REVIEWS *** ACGIH TLV-TWA 11 mg/m3 (2 ppm) (skin) DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 IARC Cancer Review:Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 65,409,1996 IARC Cancer Review:Human Inadequate Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 65,409,1996 IARC Cancer Review:Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 65,409,1996 *** U.S. STANDARDS AND REGULATIONS *** OSHA PEL (Gen Indu):8H TWA 5 ppm (30 mg/m3) (skin) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1910.1000,1994 OSHA PEL (Construc):8H TWA 5 ppm (30 mg/m3) (skin) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1926.55,1994 OSHA PEL (Shipyard):8H TWA 5 ppm (30 mg/m3) (skin) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1915.1000,1993 OSHA PEL (Fed Cont):8H TWA 5 ppm (30 mg/m3) (skin) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 41,50-204.50,1994 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-AUSTRALIA:TWA 2 ppm (11 mg/m3);Skin JAN 1993 OEL-BELGIUM:TWA 2 ppm (11 mg/m3);Skin JAN 1993 OEL-DENMARK:TWA 2 ppm (12 mg/m3);Skin JAN 1993 OEL IN BULGARIA, COLOMBIA, JORDAN, KOREA check ACGIH TLV OEL IN NEW ZEALAND, SINGAPORE, VIETNAM check ACGIH TLV *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH RECOMMENDED EXPOSURE LEVEL (REL) : NIOSH REL TO o-NITROTOLUENE-air:10H TWA 2 ppm (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 NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 81910 No. of Facilities: 20 (estimated) No. of Industries: 2 No. of Occupations: 2 No. of Employees: 285 (estimated)
毒理学数据:

1.急性毒性[14]

LD50:891mg/kg(大鼠经口)

LC50:790mg/m3(大鼠吸入)

2.刺激性  暂无资料

生态数据:

1.生态毒性[15]

LC50:65mg/L(96h)(斑马鱼);29mg/L(48h)(高体雅罗鱼);88mg/L(48h)(青鳉);37.1mg/L(96h)(黑头呆鱼);8.8mg/L(48h)(水蚤)

IC50:3.1~28mg/L(72h)(藻类)

2.生物降解性[16]  MITI-I测试,初始浓度100ppm,污泥浓度30ppm,2周后降解0.5%。

3.非生物降解性  暂无资料

2-硝基甲苯 MSDS

第一部分:化学品名称

2-硝基甲苯 分子结构与计算化学数据

分子结构数据

1、摩尔折射率:37.62

2、摩尔体积(cm3/mol):117.5

3、等张比容(90.2K):300.4

4、表面张力(dyne/cm):42.6

5、极化率(10-24cm3):14.91

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:2

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45.8

7.重原子数量:10

8.表面电荷:0

9.复杂度:130

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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