海关代码：

2942000000

WGK_Germany：

3
德国有关水污染物质的分类清单

危险类别码：

R36/37/38;R40

安全说明：

S26-S36/37/39

RTECS号：

GD8950000

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。
:
S36:穿戴合适的防护服装。

危险标志：

Xn:Harmful

CHEMICAL IDENTIFICATION

RTECS NUMBER :

GD8950000

CHEMICAL NAME :

Cinnamic acid, 3,4-dihydroxy-

CAS REGISTRY NUMBER :

331-39-5

LAST UPDATED :

199510

DATA ITEMS CITED :

12

MOLECULAR FORMULA :

C9-H8-O4

MOLECULAR WEIGHT :

180.17

WISWESSER LINE NOTATION :

QV1U1R CQ DQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1500 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

>721 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

728 gm/kg/2Y-C

TOXIC EFFECTS :

Tumorigenic - Carcinogenic by RTECS criteria Gastrointestinal - tumors Kidney, Ureter, Bladder - Kidney tumors

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1613 gm/kg/96W-C

TOXIC EFFECTS :

Tumorigenic - neoplastic by RTECS criteria Kidney, Ureter, Bladder - Kidney tumors

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intraperitoneal

DOSE :

480 mg/kg

SEX/DURATION :

female 5-12 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - musculoskeletal system

MUTATION DATA

TYPE OF TEST :

Cytogenetic analysis

TEST SYSTEM :

Rodent - hamster Ovary

DOSE/DURATION :

200 mg/L

REFERENCE :

CALEDQ Cancer Letters (Shannon, Ireland). (Elsevier Scientific Pub. Ireland Ltd., POB 85, Limerick, Ireland) V.1- 1975- Volume(issue)/page/year: 14,251,1981 *** REVIEWS *** IARC Cancer Review:Animal Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 56,115,1993 IARC Cancer Review:Human No Available Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 56,115,1993 IARC Cancer Review:Group 2B IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 56,115,1993 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X7346 No. of Facilities: 10 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 80 (estimated) No. of Female Employees: 70 (estimated)

毒理学数据：

二、毒理学数据：

急性毒性：

主要的刺激性影响：

在皮肤上面:刺激皮肤和黏膜。

在眼睛上面: 刺激的影响。

致敏作用：没有已知的敏化作用。

生态数据：

三、生态学数据：

1、其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。

分子结构数据

1、   摩尔折射率：47.47

2、   摩尔体积（cm³/mol）：121.8

3、   等张比容（90.2K）：362.0

4、   表面张力（dyne/cm）：77.8

5、   极化率（10^-24cm³）：18.81

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:3

3.氢键受体数量:4

4.可旋转化学键数量:2

5.互变异构体数量:16

6.拓扑分子极性表面积77.8

7.重原子数量:13

8.表面电荷:0

9.复杂度:212

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

• 
  咖啡酸核磁图(¹HNMR)
• 
  咖啡酸红外图谱(IR1)
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  咖啡酸红外图谱(IR2)
• 
  咖啡酸质谱(MS)