异氰酸正丁酯

外观与性状：

无色至淡的黄色液体

密度：

0.88 g/mL at 25 °C(lit.)

熔点：

85.5℃

沸点：

115 °C(lit.)

闪点：

64 °F

折射率：

n20/D 1.406(lit.)

蒸汽压：

0.0806mmHg at 25°C

蒸汽密度：

3 (vs air)

存储条件/存储方法：

库房通风低温干燥,与氧化剂分开储运存放

其它信息：

1.      性状：未确定

2.      密度（g/mL,20℃）：0.880

3.      相对蒸汽密度（g/mL,空气=1）：未确定

4.      熔点（ºC）：未确定

5.      沸点（ºC,常压）：未确定

6.      沸点（ºC, kPa）：未确定

7.      折射率：未确定

8.      闪点（ºC）：26

9.      比旋光度（º）：未确定

10.   自燃点或引燃温度（ºC）：未确定

11.   蒸气压（mmHg,25ºC）：未确定

12.   饱和蒸气压（kPa, ºC）：未确定

13.   燃烧热（KJ/mol）：未确定

14.   临界温度（ºC）：未确定

15.   临界压力（KPa）：未确定

16.   油水（辛醇/水）分配系数的对数值：未确定

17.   爆炸上限（%,V/V）：未确定

18.   爆炸下限（%,V/V）：未确定

19.   溶解性：未确定

包装等级：

I

风险类别：

6.1(a)

海关代码：

2929109000

WGK_Germany：

1
德国有关水污染物质的分类清单

危险类别码：

R11;R21/22;R26;R34;R37;R42/43

安全说明：

S23-S26-S28-S36/37/39-S45

RTECS号：

NQ8250000

安全标志：

S23:不要吸入蒸汽。
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S28:接触皮肤之后，立即使用大量皂液洗涤。
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）。
:

危险标志：

F:Flammable

CHEMICAL IDENTIFICATION

RTECS NUMBER :

NQ8250000

CHEMICAL NAME :

Isocyanic acid, butyl ester

CAS REGISTRY NUMBER :

111-36-4

LAST UPDATED :

199710

DATA ITEMS CITED :

15

MOLECULAR FORMULA :

C5-H9-N-O

MOLECULAR WEIGHT :

99.15

WISWESSER LINE NOTATION :

OCN4

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 :

600 mg/kg

TOXIC EFFECTS :

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

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(3),53,1976

TYPE OF TEST :

LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

3 gm/m3

TOXIC EFFECTS :

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

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(3),53,1976

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

150 mg/kg

TOXIC EFFECTS :

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

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(3),53,1976

TYPE OF TEST :

LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

680 mg/m3

TOXIC EFFECTS :

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

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(3),53,1976

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#05701

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

6 gm/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Behavioral - food intake (animal)

REFERENCE :

NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0528441

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

250 mg/kg

TOXIC EFFECTS :

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

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(3),53,1976

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)

REFERENCE :

NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0528347 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

15 mg/m3/6H/5D-I

TOXIC EFFECTS :

Lungs, Thorax, or Respiration - other changes Lungs, Thorax, or Respiration - changes in lung weight Biochemical - Metabolism (Intermediary) - other proteins

REFERENCE :

ARTODN Archives of Toxicology. (Springer-Verlag, Heidelberger Pl. 3, D-1000 Berlin 33, Fed. Rep. Ger.) V.32- 1974- Volume(issue)/page/year: 66,118,1992 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-RUSSIA:STEL 1 mg/m3 JAN 1993 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 83605 No. of Facilities: 23 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 585 (estimated)

毒理学数据：

1、    急性毒性：大鼠经口LD5O：600mg/kg

大鼠吸入LC5O：3gm/m3

小鼠经口LD5O：150mg/kg

小鼠吸入LC5O：680mg/m3

小鼠经静脉LD5O：1mg/kg

兔子经皮LDLO：6gm/kg

豚鼠经口LD5O：250mg/kg

豚鼠经皮LD5O：>1gm/kg

2、    其他多剂量毒性：大鼠吸入TCLO：15mg/m3/6H/5D-I

中国海关编码：2929109000

概述：

2929109000. 其他异氰酸酯. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%

申报要素：

品名, 成分含量, 用途

摘要/Summary：

2929109000. other isocyanates. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

分子结构数据

五、分子性质数据：

1、   摩尔折射率：29.30

2、   摩尔体积（cm³/mol）：113.6

3、   等张比容（90.2K）：265.2

4、   表面张力（dyne/cm）：29.6

5、   极化率（10^-24cm³）：11.61

 

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:3

5.互变异构体数量:无

6.拓扑分子极性表面积29.4

7.重原子数量:7

8.表面电荷:0

9.复杂度:74.1

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

• 
  异氰酸丁酯核磁图(¹HNMR)
• 
  异氰酸丁酯核磁图(¹³CNMR)
• 
  异氰酸丁酯质谱(MS)
• 
  异氰酸丁酯红外图谱(IR1)