非那二醇

非那二醇 基本信息
CAS号 79-93-6 分子式 C11H15ClO2
分子量 214.68900 精确质量  214.07600
PSA  40.46000 LogP  2.31840

基本信息 展开↓

CAS号:
79-93-6
3D弹球模型:
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分子式:
C11H15ClO2
分子量:
214.68900
中文名称:
非那二醇
英文名称:
2-(4-chlorophenyl)-3-methylbutane-2,3-diol
中文别名:
非那二醇
英文别名:
2-(4-chlorophenyl)-3-methylbutane-2,3-diol;
Felixyn;
Acalmid;
Alterton;
Phenglykodol;
Sedapsin;
Pausital;
Atadiol;
Fenaglicodolo;
Sinforil;
Phenaglycodol
精确分子量/精确质量:
214.07600
极性分子表面积/PSA:
40.46000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
InChI:
The Key: HTYIXCKSEQQCJO-UHFFFAOYSA-N

合成路线查看所有的合成路线

  • 99-91-2

    对氯苯乙酮

  • +

  • 67-64-1

    丙酮

  • ~39%

  • 79-93-6

    非那二醇

  • 917-64-6

    magnesium,carbanide,iodide

  • 79-93-6

    非那二醇

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
EK1050000
CHEMICAL NAME :
2,3-Butanediol, 2-(p-chlorophenyl)-3-methyl-
CAS REGISTRY NUMBER :
79-93-6
BEILSTEIN REFERENCE NO. :
2209509
LAST UPDATED :
199612
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C11-H15-Cl-O2
MOLECULAR WEIGHT :
214.71
WISWESSER LINE NOTATION :
QX1&1&XQ1&R DG

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 :
832 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 21,315,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
514 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,401,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
200 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: AD277-689
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
358 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,401,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
254 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,401,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Bird - wild bird species
DOSE/DURATION :
32 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 21,315,1972

分子结构与计算化学数据展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):1.8

2.氢键供体数量:2

3.氢键受体数量:2

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积:40.5

7.重原子数量:14

8.表面电荷:0

9.复杂度:198

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:1

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

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