4-Coumaric acid

物化性质

外观与性状：

淡黄色至米色结晶粉末

密度：

1.329 g/cm3

熔点：

212-214ºC

沸点：

346.1ºC at 760 mmHg

闪点：

177.3ºC

折射率：

1.6

安全信息

外观与性状：

淡黄色至米色结晶粉末

密度：

1.329 g/cm3

熔点：

212-214ºC

沸点：

346.1ºC at 760 mmHg

闪点：

177.3ºC

折射率：

1.6

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

GD9094000

CHEMICAL NAME :

Cinnamic acid, p-hydroxy-

CAS REGISTRY NUMBER :

7400-08-0

BEILSTEIN REFERENCE NO. :

2207383

LAST UPDATED :

199701

DATA ITEMS CITED :

6

MOLECULAR FORMULA :

C9-H8-O3

MOLECULAR WEIGHT :

164.17

WISWESSER LINE NOTATION :

QV1U1R DQ

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 :

657 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

YKKZAJ Yakugaku Zasshi. Journal of Pharmacy. (Nippon Yakugakkai, 2-12-15 Shibuya, Shibuya-ku, Tokyo 150, Japan) No.1- 1881- Volume(issue)/page/year: 104,793,1984 ** REPRODUCTIVE DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

2800 mg/kg

SEX/DURATION :

male 56 day(s) pre-mating

TOXIC EFFECTS :

Reproductive - Paternal Effects - testes, epididymis, sperm duct Reproductive - Paternal Effects - prostate, seminal vesicle, Cowper's gland, accessory glands Reproductive - Fertility - mating performance (e.g. # sperm positive females per # females mated; # copulations per # estrus cycles)

REFERENCE :

CCPTAY Contraception. (Geron-X, Inc., POB 1108, Los Altos, CA 94022) V.1- 1970- Volume(issue)/page/year: 23,677,1981

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

35 mg/kg

SEX/DURATION :

female 6 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - other measures of fertility

REFERENCE :

IJEBA6 Indian Journal of Experimental Biology. (Publications & Information Directorate, CSIR, Hillside Rd., New Delhi 110 012, India) V.1- 1963- Volume(issue)/page/year: 16,1285,1978

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

50 mg/kg

SEX/DURATION :

female 6 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - abortion

REFERENCE :

CCPTAY Contraception. (Geron-X, Inc., POB 1108, Los Altos, CA 94022) V.1- 1970- Volume(issue)/page/year: 20,49,1979

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

9600 mg/kg

SEX/DURATION :

female 12 day(s) pre-mating

TOXIC EFFECTS :

Reproductive - Maternal Effects - uterus, cervix, vagina

REFERENCE :

SCIEAS Science. (American Assoc. for the Advancement of Science, 1333 H St., NW, Washington, DC 20005) V.1- 1895- Volume(issue)/page/year: 195,575,1977

分子结构与计算化学数据

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:2

3.氢键受体数量:3

4.可旋转化学键数量:2

5.互变异构体数量:4

6.拓扑分子极性表面积:57.5

7.重原子数量:12

8.表面电荷:0

9.复杂度:178

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:1

14.不确定化学键立构中心数量:0

15.共价键单元数量:1