2,6-二甲基苯酚

外观与性状：

白色晶体

密度：

1.15

熔点：

43-45 °C(lit.)

沸点：

203 °C(lit.)

闪点：

173 °F

水溶解性：

10 g/L (20 ºC)

折射率：

1.5148 (65ºC)

存储条件/存储方法：

库房通风低温干燥,与食品原料、碱类、氧化剂分开储运

稳定性相关：

1. 有腐蚀性、有毒。遇明火能燃烧。

2. 存在于香料烟烟叶、烟气中。

其它信息：

1.       性状：白色晶体。

2.       沸点（ºC,101.3kPa）：203

3.       熔点（ºC）：45.8

4.       相对密度（g/mL,25/25ºC,固体）：1.014

5.       相对密度（g/mL,80/4ºC）：0.983

6.       晶相相标准燃烧热(焓)(kJ·mol^-1)：-4339.9

7.       折射率（n20ºC）：1.5371^d

8.       闪点（ºC）：73

9.       蒸发热（KJ/mol）：44.55

10.    生成热（KJ/mol）：237.60

11.    燃烧热（KJ/mol）：4342.76

12.    临界温度（ºC）：427.8

13.    溶解性：易溶于醇、醚、氯仿、苯和碱溶液，微溶于水  

14.    晶相标准声称热(焓)( kJ·mol^-1)：-237.4

15.    气相标准燃烧热(焓)(kJ·mol^-1)：-4415.5

16.    气相标准声称热(焓)( kJ·mol^-1) ：-161.8

17.    气相标准熵(J·mol^-1·K^-1) ：389.83

18.    气相标准生成自由能( kJ·mol^-1)：-39.0

19.    气相标准热熔(J·mol^-1·K^-1)：155.97

包装等级：

II

风险类别：

6.1

海关代码：

29071400

WGK_Germany：

2
德国有关水污染物质的分类清单

危险类别码：

R24/25;R34;R51/53

安全说明：

S26-S36/37/39-S45-S61

RTECS号：

ZE6125000

安全标志：

S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
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 :

ZE6125000

CHEMICAL NAME :

2,6-Xylenol

CAS REGISTRY NUMBER :

576-26-1

LAST UPDATED :

199710

DATA ITEMS CITED :

21

MOLECULAR FORMULA :

C8-H10-O

MOLECULAR WEIGHT :

122.18

WISWESSER LINE NOTATION :

QR B1 F1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration into the eye

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

IHFCAY Industrial Hygiene Foundation of America, Chemical and Toxicological Series, Bulletin. (Pittsburgh, PA) 1947-69. Volume(issue)/page/year: 6,1,1967 ** ACUTE TOXICITY DATA **

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

296 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

GTPPAF Gigiena Truda i Professional'naya Patologiya v Estonskoi SSR. Labor Hygiene and Occupational Pathology in the Estonian SSR. (Institut Eksperimental'noi i Klinicheskoi Meditsiny Ministerstva Zdravookhraneniya Estonskoi SSR, Tallinn, USSR) V.8- 1972- Volume(issue)/page/year: 8,145,1972

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

2325 mg/kg

TOXIC EFFECTS :

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

REFERENCE :

GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 20(4),43,1976

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

450 mg/kg

TOXIC EFFECTS :

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

REFERENCE :

GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 20(4),43,1976

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

920 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 18(2),58,1974

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

150 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD691-490

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

80 mg/kg

TOXIC EFFECTS :

Behavioral - general anesthetic Behavioral - sleep

REFERENCE :

JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 23,1350,1980

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

700 mg/kg

TOXIC EFFECTS :

Behavioral - ataxia Behavioral - muscle contraction or spasticity Lungs, Thorax, or Respiration - dyspnea

REFERENCE :

HYSAAV Hygiene and Sanitation (USSR). English translation of GISAAA. (Springfield, VA) 1964-71. Discontinued. Volume(issue)/page/year: 33(7-9),329,1968

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

1 gm/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

IHFCAY Industrial Hygiene Foundation of America, Chemical and Toxicological Series, Bulletin. (Pittsburgh, PA) 1947-69. Volume(issue)/page/year: 6,1,1967

TYPE OF TEST :

LC - Lethal concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Mammal - species unspecified

DOSE/DURATION :

>270 mg/m3

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 20(4),43,1976 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

2065 mg/kg/10W-I

TOXIC EFFECTS :

Lungs, Thorax, or Respiration - changes in lung weight Liver - changes in liver weight Endocrine - changes in spleen weight

REFERENCE :

HYSAAV Hygiene and Sanitation (USSR). English translation of GISAAA. (Springfield, VA) 1964-71. Discontinued. Volume(issue)/page/year: 33(7-9),329,1968

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1470 mg/kg/35W-I

TOXIC EFFECTS :

Liver - other changes Blood - changes in spleen Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)

REFERENCE :

HYSAAV Hygiene and Sanitation (USSR). English translation of GISAAA. (Springfield, VA) 1964-71. Discontinued. Volume(issue)/page/year: 33(7-9),329,1968

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

22 mg/m3/4H/19W-I

TOXIC EFFECTS :

Liver - liver function tests impaired Kidney, Ureter, Bladder - other changes in urine composition Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)

REFERENCE :

GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 20(4),43,1976

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1 mg/m3/24H/6D-C

TOXIC EFFECTS :

Brain and Coverings - recordings from specific areas of CNS Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - true cholinesterase

REFERENCE :

GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 48(1),78,1983 ** TUMORIGENIC DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

4000 mg/kg/20W-I

TOXIC EFFECTS :

Tumorigenic - equivocal tumorigenic agent by RTECS criteria Skin and Appendages - tumors

REFERENCE :

CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut Sts., Philadelphia, PA 19106) V.1- 1941- Volume(issue)/page/year: 19,413,1959 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-RUSSIA:STEL 2 mg/m3;Skin JAN 1993 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - T1638 No. of Facilities: 484 (estimated) No. of Industries: 3 No. of Occupations: 3 No. of Employees: 1984 (estimated) No. of Female Employees: 179 (estimated)

毒理学数据：

1、急性毒性：LD50：296 mg/kg(大鼠经口)；LD50：920 mg/kg(小鼠经皮)；

                          LD50：2325 mg/kg(大鼠经皮)；LD50：450 mg/kg(小鼠经口)

2、蒸气对眼及呼吸道黏膜有刺激作用

分子结构数据

1、   摩尔折射率：37.78

2、   摩尔体积（cm³/mol）：120.4

3、   等张比容（90.2K）：297.5

4、   表面张力（dyne/cm）：37.2

5、   极化率（10^-24cm³）：14.97

6、   偶极距（10^-30C·m）：4.70

计算化学数据

1、   疏水参数计算参考值（XlogP）：2.4

2、   氢键供体数量：1

3、   氢键受体数量：1

4、   可旋转化学键数量：0

5、   拓扑分子极性表面积（TPSA）：20.2

6、   重原子数量：9

7、   表面电荷：0

8、   复杂度：80.6

9、   同位素原子数量：0

10、   确定原子立构中心数量：0

11、   不确定原子立构中心数量：0

12、   确定化学键立构中心数量：0

13、   不确定化学键立构中心数量：0

14、   共价键单元数量：1

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  6-二甲基苯酚红外图谱(IR1)
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  6-二甲基苯酚质谱(MS)
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