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：

R22;R36/37/38

安全说明：

S22-S24/25-S36/37/39-S26

RTECS号：

CY8575000

安全标志：

S22:不要吸入粉尘。
S24/25:防止皮肤和眼睛接触。

危险标志：

Xn:Harmful

CHEMICAL IDENTIFICATION

RTECS NUMBER :

CY8575000

CHEMICAL NAME :

Benzeneboronic acid

CAS REGISTRY NUMBER :

98-80-6

BEILSTEIN REFERENCE NO. :

0970972

LAST UPDATED :

199712

DATA ITEMS CITED :

8

MOLECULAR FORMULA :

C6-H7-B-O2

MOLECULAR WEIGHT :

121.94

WISWESSER LINE NOTATION :

QBQR

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 :

740 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

14KTAK "Boron, Metallo-Boron Compounds and Boranes," Adams, R.M., ed., New York, John Wiley & Sons, Inc., 1964 Volume(issue)/page/year: -,693,1964

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

500 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 :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

221 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

APYPAY Acta Physiologica Polonica. (Karger-Libri, POB CH-4009, Warszawa, Switzerland) V.1-41, 1950-90. Volume(issue)/page/year: 12,173,1961

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Mammal - dog

DOSE/DURATION :

450 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

BANMAC Bulletin de l'Academie Nationale de Medicine (Paris). (Imprimeries Reunies de Chambray, 226, route d'Apremont, F-73490 La Ravoire, France) V.1- 1836- Volume(issue)/page/year: 135,314,1951

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

600 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

14KTAK "Boron, Metallo-Boron Compounds and Boranes," Adams, R.M., ed., New York, John Wiley & Sons, Inc., 1964 Volume(issue)/page/year: -,693,1964

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

4500 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

14KTAK "Boron, Metallo-Boron Compounds and Boranes," Adams, R.M., ed., New York, John Wiley & Sons, Inc., 1964 Volume(issue)/page/year: -,693,1964

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

284 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

BANMAC Bulletin de l'Academie Nationale de Medicine (Paris). (Imprimeries Reunies de Chambray, 226, route d'Apremont, F-73490 La Ravoire, France) V.1- 1836- Volume(issue)/page/year: 135,314,1951

毒理学数据：

1.急性毒性：

生态数据：

该物质对水有稍微的危害。

分子结构数据

1、   摩尔折射率：33.28

2、   摩尔体积（cm³/mol）：107.0

3、   等张比容（90.2K）：271.7

4、   表面张力（dyne/cm）：41.4

5、   介电常数：

6、   偶极距（10^-24cm³）：

7、   极化率：13.19

计算化学数据

1、   疏水参数计算参考值（XlogP）：

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：1

5、   互变异构体数量：

6、   拓扑分子极性表面积（TPSA）：40.5

7、   重原子数量：9

8、   表面电荷：0

9、   复杂度：79.1

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

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  苯基硼酸核磁图(¹³CNMR)
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  苯基硼酸红外图谱(IR1)
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  苯基硼酸红外图谱(IR2)