4-硝基苯酚

外观与性状：

黄色至棕色晶体

密度：

1,27 g/cm3

熔点：

112 °C

沸点：

279 °C(lit.)

闪点：

169 °C

水溶解性：

1.6 g/100 mL (25 ºC)

蒸汽压：

0.00243mmHg at 25°C

存储条件/存储方法：

库房通风低温干燥,与氧化剂和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：无色至淡黄色结晶粉末，有似苦杏仁的气味。^[1]

2.熔点（℃）：113~115^[2]

3.沸点（℃）：279（分解）^[3]

4.相对密度（水=1）：1.27^[4]

5.饱和蒸气压（kPa）：0.92（16℃）^[5]

6.燃烧热（kJ/mol）：-2879.2^[6]

7.辛醇/水分配系数：1.91^[7]

8.闪点（℃）：192^[8]

9.引燃温度（℃）：283^[9]

10.溶解性：溶于热水、乙醇、乙醚、氯仿。^[10]

包装等级：

III

风险类别：

6.1

海关代码：

2908991010

WGK_Germany：

2
德国有关水污染物质的分类清单

危险类别码：

R20/21/22;R33

安全说明：

S28-S28A-S45-S36/37-S16-S7

RTECS号：

SM2275000

安全标志：

S28:接触皮肤之后，立即使用大量皂液洗涤。

危险标志：

Xn:Harmful

CHEMICAL IDENTIFICATION

RTECS NUMBER :

SM2275000

CHEMICAL NAME :

Phenol, p-nitro-

CAS REGISTRY NUMBER :

100-02-7

LAST UPDATED :

199710

DATA ITEMS CITED :

34

MOLECULAR FORMULA :

C6-H5-N-O3

MOLECULAR WEIGHT :

139.12

WISWESSER LINE NOTATION :

WNR DQ

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 :

202 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - dyspnea

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1024 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

200 mg/kg

TOXIC EFFECTS :

Behavioral - muscle weakness Behavioral - coma

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

282 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Behavioral - tremor Behavioral - convulsions or effect on seizure threshold

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

75 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intracerebral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

90 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Mammal - dog

DOSE/DURATION :

10 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Unreported

SPECIES OBSERVED :

Mammal - cat

DOSE/DURATION :

150 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

600 mg/kg

TOXIC EFFECTS :

Gastrointestinal - changes in structure or function of salivary glands Behavioral - ataxia

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

1500 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Behavioral - muscle weakness

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

>1 gm/kg

TOXIC EFFECTS :

Skin and Appendages - dermatitis, other (after systemic exposure)

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

200 mg/kg

TOXIC EFFECTS :

Behavioral - muscle weakness Behavioral - coma

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intramuscular

SPECIES OBSERVED :

Bird - pigeon

DOSE/DURATION :

65 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Amphibian - frog

DOSE/DURATION :

60 mg/kg

TOXIC EFFECTS :

Behavioral - tremor Behavioral - muscle weakness Behavioral - ataxia

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Mammal - species unspecified

DOSE/DURATION :

247 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Mammal - species unspecified

DOSE/DURATION :

920 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Unreported

SPECIES OBSERVED :

Mammal - species unspecified

DOSE/DURATION :

175 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

DOSE/DURATION :

700 umol/L

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: 24,181,1994 *** REVIEWS *** TOXICOLOGY REVIEW MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 47,75,1978 *** U.S. STANDARDS AND REGULATIONS *** EPA FIFRA 1988 PESTICIDE SUBJECT TO REGISTRATION OR RE-REGISTRATION FEREAC Federal Register. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) V.1- 1936- Volume(issue)/page/year: 54,7740,1989 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 50940 No. of Facilities: 204 (estimated) No. of Industries: 4 No. of Occupations: 6 No. of Employees: 635 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 50940 No. of Facilities: 116 (estimated) No. of Industries: 2 No. of Occupations: 4 No. of Employees: 2154 (estimated) No. of Female Employees: 1553 (estimated)

毒理学数据：

1.急性毒性^[11]  LD50：250mg/kg（大鼠经口）

2.刺激性  暂无资料

3.致突变性^[12]  DNA损伤：大肠杆菌50μmol/L。DNA抑制：人成纤维细胞1mmol/L。DNA加合物：大肠杆菌50μmol/L。基因转化和有丝分裂重组：酿酒酵母21mmol/L。

生态数据：

1.生态毒性^[13]

LC50：64.6mg/L（24h），54.4mg/L（48h），44.1mg/L（72h），41mg/L（96h）（黑头呆鱼）；7.9mg/L（96h）（虹鳟鱼）；12mg/L（24h），8.3mg/L（96h）（蓝鳃太阳鱼）；10mg/L（48h）（高体雅罗鱼）；11mg/L（24h）（水蚤）

EC50：4.8mg/L（斜生栅藻）；25mg/L（6h）（肋骨条藻）；5.5mg/L（24h）（梨形四膜虫）

2.生物降解性^[14]

好氧生物降解（h）：18.2~168

厌氧生物降解（h）：163~235

3.非生物降解性^[15]

水相光解半衰期（h）：3.1~329

光解最大光吸收波长范围（nm）：227~310

水中光氧化半衰期（h）：642~4.90×10⁴

空气中光氧化半衰期（h）：14.5~145

4.生物富集性^[16]  BCF：2~8（鲤鱼，接触浓度0.2mg/L，接触时间6周）；3~5（鲤鱼，接触浓度0.02mg/L，接触时间6周）；79（黑头呆鱼）；58（金色圆腹雅罗鱼）

分子结构数据

1、摩尔折射率：34.67

2、摩尔体积（cm³/mol）：99.7

3、等张比容（90.2K）：277.7

4、表面张力（dyne/cm）：60.2

5、介电常数：

6、偶极距（10^-24cm³）：

7、极化率：13.74

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:3

4.可旋转化学键数量:0

5.互变异构体数量:2

6.拓扑分子极性表面积66

7.重原子数量:10

8.表面电荷:0

9.复杂度:123

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

• 
  对硝基苯酚质谱(MS)
• 
  对硝基苯酚核磁图(¹³CNMR)
• 
  对硝基苯酚核磁图(¹HNMR)
• 
  对硝基苯酚红外图谱(IR1)
• 
  对硝基苯酚红外图谱(IR2)
• 
  对硝基苯酚Raman光谱