香豆素

外观与性状：

白色结晶固体

密度：

0.935

熔点：

68-73 °C(lit.)

沸点：

298 °C(lit.)

闪点：

162 °C

水溶解性：

1.7 g/L (20 ºC)

折射率：

1.594

存储条件/存储方法：

库房低温,通风,干燥,与食品原料分开存放

稳定性相关：

1.香豆素是顺式邻位羟基肉桂酸的内酯。能发生卤化、硝化、磺化、氢化等反应。

2.有毒，大鼠经口LD50293mg/kg，小鼠经口LD50196mg/kg，小鼠腹腔注射LD50220mg/kg。工作场所应有良好的通风，设备应密闭，操作人员应穿戴防护用具。

3. 存在于白肋烟烟叶中。

4. 天然存在于黑香豆、香荚兰豆、薰衣草油、肉桂油、香茅油、秘鲁香脂中。
　

其它信息：

1.       性状：无色片状或粉状结晶，具有类似黑香豆的干草香气。

2.       密度（g/mL,20/4℃）：0.935

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：69~71

5.       沸点（ºC,常压）：290~301，154ºC（1.33kpa）

6.       沸点（ºC,1.3kPa）：154

7.       沸点（ºC,0.67kPa）：139

8.       闪点（ºC）：162

9.       比旋光度（º）：未确定

10.    升华温度（ºC）：100

11.    蒸气压（kPa,25ºC）：未确定

12.    饱和蒸气压（kPa,60ºC）：未确定

13.    燃烧热（KJ/mol）：未确定

14.    溶解度（g/100mL,25ºC,水）：0.25

15.    溶解度（g/100mL,100ºC,水）：2.0

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：不溶于冷水，易溶于热水、醇、乙醚、氯仿和氢氧化钠溶液。

包装等级：

III

风险类别：

6.1

海关代码：

2932999099

WGK_Germany：

1
德国有关水污染物质的分类清单

危险类别码：

R20/21/22;R36/37/38;R40

安全说明：

S36-S36/37-S26

RTECS号：

GN4200000

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 :

GN4200000

CHEMICAL NAME :

Coumarin

CAS REGISTRY NUMBER :

91-64-5

BEILSTEIN REFERENCE NO. :

0383644

LAST UPDATED :

199710

DATA ITEMS CITED :

36

MOLECULAR FORMULA :

C9-H6-O2

MOLECULAR WEIGHT :

146.15

WISWESSER LINE NOTATION :

T66 BOVJ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - man

DOSE/DURATION :

87 mg/kg/17W-I

TOXIC EFFECTS :

Liver - liver function tests impaired

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - woman

DOSE/DURATION :

30 mg/kg/30D-I

TOXIC EFFECTS :

Liver - liver function tests impaired

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

293 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 :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

196 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 :

220 mg/kg

TOXIC EFFECTS :

Behavioral - analgesia Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - true cholinesterase

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

242 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 :

Oral

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

202 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Liver - other changes

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1400 mg/kg/7D-I

TOXIC EFFECTS :

Liver - changes in liver weight Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - phosphatases Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - dehydrogenases

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

4800 mg/kg/16D-I

TOXIC EFFECTS :

Related to Chronic Data - death

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

9750 mg/kg/13W-I

TOXIC EFFECTS :

Liver - hepatitis (hepatocellular necrosis), zonal Blood - changes in erythrocyte (RBC) count Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - transaminases

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

88 gm/kg/42W-C

TOXIC EFFECTS :

Liver - other changes Nutritional and Gross Metabolic - weight loss or decreased weight gain Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - other transferases

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

3600 mg/kg/16D-I

TOXIC EFFECTS :

Related to Chronic Data - death

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

9750 mg/kg/13W-I

TOXIC EFFECTS :

Liver - changes in liver weight Blood - normocytic anemia

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Mammal - dog

DOSE/DURATION :

1900 mg/kg/19D-I

TOXIC EFFECTS :

Liver - jaundice, other or unclassified Blood - hemorrhage Related to Chronic Data - death

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - hamster

DOSE/DURATION :

109 gm/kg/13W-C

TOXIC EFFECTS :

Liver - changes in liver weight Nutritional and Gross Metabolic - weight loss or decreased weight gain

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

18025 mg/kg/2Y-I

TOXIC EFFECTS :

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

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

144 gm/kg/2Y-I

TOXIC EFFECTS :

Tumorigenic - Carcinogenic by RTECS criteria Lungs, Thorax, or Respiration - bronchiogenic carcinoma

TYPE OF TEST :

TD - Toxic dose (other than lowest)

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

200 gm/kg/2Y-C

TOXIC EFFECTS :

Tumorigenic - equivocal tumorigenic agent by RTECS criteria Liver - tumors

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

3600 mg/kg

SEX/DURATION :

female 6-17 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)

MUTATION DATA

TYPE OF TEST :

DNA damage

TEST SYSTEM :

Mammal - species unspecified Lymphocyte

DOSE/DURATION :

20 mmol/L

REFERENCE :

PNASA6 Proceedings of the National Academy of Sciences of the United States of America. (National Academy of Sciences, Printing & Pub. Office, 2101 Constitution Ave., Washington, DC 20418) V.1- 1915- Volume(issue)/page/year: 48,686,1962 *** REVIEWS *** IARC Cancer Review:Animal Limited 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: 10,113,1976 IARC Cancer Review:Human No Adequate 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: 10,113,1976 IARC Cancer Review:Group 3 IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,56,1987 TOXICOLOGY REVIEW PMDCAY Progress in Medical Chemistry. (Elsevier Science Pub. Co., Inc., 52 Vanderbilt Ave., New York, NY 10017) V.1- 1961- Volume(issue)/page/year: 10,85,1974 TOXICOLOGY REVIEW MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 47,161,1978 TOXICOLOGY REVIEW FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,277,1979 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 20340 No. of Facilities: 379 (estimated) No. of Industries: 14 No. of Occupations: 39 No. of Employees: 31272 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 20340 No. of Facilities: 16304 (estimated) No. of Industries: 113 No. of Occupations: 99 No. of Employees: 239705 (estimated) No. of Female Employees: 110313 (estimated)

毒理学数据：

1、急性毒性：口服- 大鼠  LD50：293  毫克/ 公斤；口服- 小鼠 LD50：196 毫克/公斤。

2、食品中最高用量是5mg/kg食品；含酒精饮料中是10mg/kg饮料。美国酒精、烟草、武器管理局（BATF）1974年规定：在酒类中限制香豆素含量不超过5mg/kg。

中国海关编码：2932999099

概述：

2932999099. 其他仅含氧杂原子的杂环化合物. 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:20.0%

申报要素：

品名, 成分含量, 用途

摘要/Summary：

2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构数据

1、   摩尔折射率：39.76

2、   摩尔体积（cm³/mol）：117.0

3、   等张比容（90.2K）：305.6

4、   表面张力（dyne/cm）：46.4

5、   极化率（10^-24cm³）：15.76

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:0

5.互变异构体数量:无

6.拓扑分子极性表面积26.3

7.重原子数量:11

8.表面电荷:0

9.复杂度:196

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

• 
  邻氧萘酮质谱(MS)
• 
  邻氧萘酮核磁图(¹³CNMR)
• 
  邻氧萘酮核磁图(¹HNMR)
• 
  邻氧萘酮红外图谱(IR1)
• 
  邻氧萘酮红外图谱(IR2)
• 
  邻氧萘酮红外图谱(IR3)
• 
  邻氧萘酮Raman光谱