4-硝基甲苯

外观与性状：

淡黄色晶体

密度：

1.392 g/mL at 25 °C(lit.)

熔点：

52-54 °C(lit.)

沸点：

238 °C(lit.)

闪点：

223 °F

水溶解性：

0.35 g/L (20 ºC)

折射率：

1.5382

蒸汽密度：

4.7 (vs air)

存储条件/存储方法：

库房通风低温干燥,与氧化剂、酸类分开存放

稳定性相关：

1.稳定性^[20]  稳定

2.禁配物^[21]  强氧化剂、强还原剂、强碱

3.避免接触的条件^[22]  受热

4.聚合危害^[23]  不聚合

5.分解产物^[24]  氮氧化物

其它信息：

1.性状：淡黄色结晶^[1]

2.熔点（℃）：51.9^[2]

3.沸点（℃）：238.3^[3]

4.相对密度（水=1）：1.29（20℃）^[4]

5.相对蒸气密度（空气=1）：4.72^[5]

6.饱和蒸气压（kPa）：0.013（20℃）^[6]

7.燃烧热（kJ/mol）：-3714.3^[7]

8.临界压力（MPa）：3.8^[8]

9.辛醇/水分配系数：2.37^[9]

10.闪点（℃）：106（CC）^[10]

11.引燃温度（℃）：390^[11]

12.爆炸上限（%）：7.6^[12]

13.爆炸下限（%）：1.6^[13]

14.溶解性：不溶于水，易溶于乙醇、乙醚、苯。^[14]

包装等级：

II

风险类别：

6.1

海关代码：

29042000

WGK_Germany：

2
德国有关水污染物质的分类清单

危险类别码：

R23/24/25;R33;R51/53

安全说明：

S28-S37-S45-S61-S28A-S27-S16

RTECS号：

XT3325000

安全标志：

S16:远离火源。
S27:立刻除去所有污染衣物。
S28:接触皮肤之后，立即使用大量皂液洗涤。
S37:使用合适的防护手套。
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）。
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;

CHEMICAL IDENTIFICATION

RTECS NUMBER :

XT3325000

CHEMICAL NAME :

Toluene, p-nitro-

CAS REGISTRY NUMBER :

99-99-0

LAST UPDATED :

199712

DATA ITEMS CITED :

37

MOLECULAR FORMULA :

C7-H7-N-O2

MOLECULAR WEIGHT :

137.15

WISWESSER LINE NOTATION :

WNR D1

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 :

1960 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 :

975 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 :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

>16 gm/kg

TOXIC EFFECTS :

Lungs, Thorax, or Respiration - other changes Liver - fatty liver degeneration Nutritional and Gross Metabolic - weight loss or decreased weight gain

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

940 mg/kg

TOXIC EFFECTS :

Behavioral - ataxia Lungs, Thorax, or Respiration - cyanosis Lungs, Thorax, or Respiration - respiratory stimulation

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1231 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 :

419 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 :

65793 mg/kg/13W-C

TOXIC EFFECTS :

Kidney, Ureter, Bladder - changes in bladder weight Blood - changes in other cell count (unspecified) Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - transaminases

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

73983 mg/kg/13W-C

TOXIC EFFECTS :

Liver - changes in liver weight Nutritional and Gross Metabolic - weight loss or decreased weight gain

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 :

Liver - changes in liver weight Endocrine - changes in spleen weight Immunological Including Allergic - decrease in humoral immune response

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

65793 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 :

Intraperitoneal

DOSE :

30 mg/kg

SEX/DURATION :

female 1 day(s) pre-mating

TOXIC EFFECTS :

Reproductive - Maternal Effects - uterus, cervix, vagina

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 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: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 p-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 : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X6955 No. of Facilities: 21 (estimated) No. of Industries: 1 No. of Occupations: 5 No. of Employees: 4354 (estimated) No. of Female Employees: 729 (estimated)

毒理学数据：

1.急性毒性^[15]

LD50：1960mg/kg（大鼠经口）；＞16g/kg（大鼠经皮）

2.刺激性  暂无资料

3.致突变性^[16]  微生物致突变：鼠伤寒沙门菌10μg/皿。微生物致突变试验：鼠伤寒沙门菌10μg/皿。程序外DNA合成：大鼠肝100μg/L。

4.致癌性^[17]  IARC致癌性评论：G3，对人及动物致癌性证据不足。

生态数据：

1.生态毒性^[18]

LC50：74mg/L（48h），51mg/L（96h）（青鳉）；73mg/L（96h）（高体雅罗鱼）；19mg/L（96h）（黑头呆鱼）；7.5mg/L（48h）（水蚤）

EC50：82mg/L（24h）（梨形四膜虫）；22mg/L（单细胞绿藻）

2.生物降解性^[19] MITI-I测试，初始浓度100ppm，污泥浓度30ppm，2周后降解0.8%。

3.非生物降解性 暂无资料

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：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:122

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

• 
  对硝基甲苯质谱(MS)
• 
  对硝基甲苯核磁图(¹³CNMR)
• 
  对硝基甲苯核磁图(¹HNMR)
• 
  对硝基甲苯红外图谱(IR1)
• 
  对硝基甲苯红外图谱(IR2)
• 
  对硝基甲苯Raman光谱