3-硝基苯硼酸

3-硝基苯硼酸 基本信息
CAS号 13331-27-6 分子式 C6H6BNO4
分子量 166.92911 精确质量  167.03899
PSA  86.28000 LogP  -0.20220

基本信息 展开↓

CAS号:
13331-27-6
3D弹球模型:
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分子式:
C6H6BNO4
分子量:
166.92911
中文名称:
3-硝基苯硼酸
英文名称:
Boronic acid, B-(3-nitrophenyl)-
中文别名:
3-硝基苯硼酸;
间硝基苯硼酸&间硝基苯硼酸;
3-硝基苯基硼酸
英文别名:
Boronic acid, B-(3-nitrophenyl)-;
Benzeneboronic acid, m-nitro- (6CI,7CI,8CI);
Boronic acid, (3-nitrophenyl)- (9CI);
B-(3-Nitrophenyl)boronic acid;
3-Nitrobenzeneboronic acid;
3-Nitrophenylboronic acid;
NSC 401539;
NSC 59739;
m-Nitrobenzeneboronic acid;
m-Nitrophenylboronic acid
精确分子量/精确质量:
167.03899
极性分子表面积/PSA:
86.28000
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。
贝尔斯坦号/MDL:
MFCD00007193
PubChem:
24859487
BRN:
2938638
InChI:
InChI=1/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H

物化性质展开↓

外观与性状:
灰白色粉末
密度:
1.4 g/cm3
熔点:
284-285 °C (dec.)(lit.)
沸点:
363.3ºC at 760 mmHg
闪点:
173.5ºC
水溶解性:
soluble in hot water
折射率:
1.573
蒸汽压:
6.5E-06mmHg at 25°C
存储条件/存储方法:

常温密闭,阴凉通风干燥

稳定性相关:

常温常压下稳定

避免的物料 水分/潮湿氧化物

其它信息:

1.        性状:带白色粉末

2.        密度(g/mL,25):未确定

3.        相对蒸汽密度(g/mL,空气=1):未确定

4.        熔点(ºC):285

5.        沸点(ºC,常压):未确定

6.        沸点(ºC5mmHg):未确定

7.        折射率:未确定

8.        闪点(ºC):未确定

9.        比旋光度(º):未确定

10.     自燃点或引燃温度(ºC):未确定

11.     蒸气压(20ºC):未确定

12.     饱和蒸气压(kPa,60ºC):未确定

13.     燃烧热(KJ/mol):未确定

14.     临界温度(ºC):未确定

15.     临界压力(KPa):未确定

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:未确定

安全信息展开↓

海关代码:
29310095
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
安全说明:
S26-S37/39
RTECS号:
CY8980000
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。
:
危险标志:
Xi:Irritant

合成路线查看所有的合成路线

  • 68716-48-3

    3-硝基苯硼酸频哪醇酯

  • ~90%

  • 13331-27-6

    3-硝基苯硼酸

  • 98-80-6

    苯硼酸

  • ~46%

  • 13331-27-6

    3-硝基苯硼酸

  • 585-79-5

    3-溴硝基苯

  • ~12%

  • 13331-27-6

    3-硝基苯硼酸

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CY8980000
CHEMICAL NAME :
Benzeneboronic acid, m-nitro-
CAS REGISTRY NUMBER :
13331-27-6
BEILSTEIN REFERENCE NO. :
2938638
LAST UPDATED :
199701
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C6-H6-B-N-O4
MOLECULAR WEIGHT :
166.94
WISWESSER LINE NOTATION :
WNR CBQQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
180 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#01859
毒理学数据:

1.        急性毒性:小鼠腹腔LD50180mg/kg

主要的刺激性影响:

在皮肤上面:刺激皮肤和粘膜

在眼睛上面:刺激的影响

致敏作用:没有已知的敏化现象

生态数据:

通常对水体是稍微有害的,不要将未稀释或大量产品接触地下水,水道或污水系统,未经政府许可勿将材料排入周围环境。

MSDS 展开↓

Name: 3-Nitrophenylboronic acid 97% Material Safety Data Sheet
Synonym: None Known
CAS: 13331-27-6
Section 1 - Chemical Product   MSDS Name:3-Nitrophenylboronic acid 97% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
13331-27-6 3-Nitrophenylboronic acid 97% unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled. Can produce delayed pulmonary edema.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 13331-27-6: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Powder
Color: white - off-white
Odor: odorless
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 289 - 291 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Soluble in hot water.
Specific Gravity/Density:
Molecular Formula: C6H6BNO4
Molecular Weight: 166.93

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong acids.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, boron oxides.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 13331-27-6: CY8980000 LD50/LC50:
Not available.
Carcinogenicity:
3-Nitrophenylboronic acid - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
 

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 13331-27-6: No information available.
Canada
CAS# 13331-27-6 is listed on Canada's DSL List.
CAS# 13331-27-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13331-27-6 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

分子结构数据


1、   摩尔折射率:39.32

2、   摩尔体积(m3/mol):119.2

3、   等张比容(90.2K):328.7

4、   表面张力(dyne/cm):57.8

5、   极化率10-24cm3):15.58

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:4

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积86.3

7.重原子数量:12

8.表面电荷:0

9.复杂度:169

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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