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1194-36-1

1194-36-1结构式
1194-36-1结构式

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英文名 5-methyl-5-nitro-1,3-dioxane
英文别名 m-DIOXANE,5-METHYL-5-NITRO
1,3-Dioxane,5-methyl-5-nitro
5-Nitro-5-methyl-1,3-dioxane
5-methyl-5-nitro-[1,3]dioxane
1,5-methyl-5-nitro
5-Methyl-5-nitro-<1.3>dioxan
密度 1.24g/cm3
沸点 228.1ºC at 760 mmHg
分子式 C5H9NO4
分子量 147.12900
闪点 114.5ºC
精确质量 147.05300
PSA 64.28000
LogP 0.54930
蒸汽压 0.0748mmHg at 25°C
折射率 1.464
分子结构

1、 摩尔折射率:32.67

2、 摩尔体积(cm3/mol):118.3

3、 等张比容(90.2K):296.4

4、 表面张力(dyne/cm):39.3

5、 极化率(10-24cm3):12.95

计算化学

1.疏水参数计算参考值(XlogP):-0.2

2.氢键供体数量:0

3.氢键受体数量:4

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64.3

7.重原子数量:10

8.表面电荷:0

9.复杂度:135

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

CHEMICAL IDENTIFICATION

RTECS NUMBER :
JH2275000
CHEMICAL NAME :
m-Dioxane, 5-methyl-5-nitro-
CAS REGISTRY NUMBER :
1194-36-1
BEILSTEIN REFERENCE NO. :
0123791
LAST UPDATED :
199612
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C5-H9-N-O4
MOLECULAR WEIGHT :
147.15
WISWESSER LINE NOTATION :
T6O COTJ ENW E1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

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 :
178 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#00098

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1194-36-1结构式

1194-36-1

文献:Linden; Gold Journal of Organic Chemistry, 1956 , vol. 21, p. 1175
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