二苯甲酮肟

二苯甲酮肟 基本信息
CAS号 574-66-3 分子式 C13H11NO
分子量 197.23300 精确质量  197.08400
PSA  32.59000 LogP  2.91320

基本信息 展开↓

CAS号:
574-66-3
3D弹球模型:
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分子式:
C13H11NO
分子量:
197.23300
中文名称:
二苯甲酮肟
英文名称:
Benzophenone oxime
中文别名:
二苯甲酮肟;
二苯酮肟;
苯甲酮肟
英文别名:
Benzophenone oxime;
N-benzhydrylidenehydroxylamine
精确分子量/精确质量:
197.08400
极性分子表面积/PSA:
32.59000
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:
MFCD00051461
EINECS:
209-373-6
BRN:
1869643
InChI:
InChI=1/C13H11NO/c15-14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,15H

生产制备方法及用途展开↓

制备方法


用途:用于医药农药中间体。

用途简介


用途


用途:

用于医药农药中间体。

物化性质展开↓

外观与性状:
白色晶体
密度:
1.05g/cm3
熔点:
140-144 °C
沸点:
338.7°C at 760 mmHg
闪点:
209.8ºC
水溶解性:
insoluble
折射率:
1.569
存储条件/存储方法:
通风低温干燥
稳定性相关:

稳定性和反应性:

要避免的物料:氧化物,空气,水分,潮湿,热,光。

要分解的产品:一氧化碳和二氧化碳,氧化氮。

其它信息:

一、物性数据

1.       性状:白色小晶体或叶状

2.       熔点(ºC):140-144

3.       溶解性:溶于氢氧化钠,微溶于乙醇,几乎不溶于水。

安全信息展开↓

海关代码:
2928000090
危险类别码:
R36/37/38
安全说明:
S37/39-S26
RTECS号:
DJ1810000
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:
Xi:Irritant;

合成路线查看所有的合成路线

  • 119-61-9

    二苯甲酮

  • ~99%

  • 574-66-3

    二苯甲酮肟

  • 100-59-4

    苯基氯化镁

  • +

  • 698-16-8

    邻氯苯甲醛肟

  • ~97%

  • 574-66-3

    二苯甲酮肟

  • 1485-71-8

    N-hydroxy-α-phenylbenzenemethanamine

  • ~95%

  • 574-66-3

    二苯甲酮肟

化学图谱

  1. 二苯甲酮肟红外图谱(IR1)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DJ1810000
CHEMICAL NAME :
Benzophenone, oxime
CAS REGISTRY NUMBER :
574-66-3
BEILSTEIN REFERENCE NO. :
1869643
LAST UPDATED :
199701
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C13-H11-N-O
MOLECULAR WEIGHT :
197.25
WISWESSER LINE NOTATION :
QNUYR&R

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
560 mg/kg
TOXIC EFFECTS :
Behavioral - anticonvulsant
REFERENCE :
PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 12,227,1978
毒理学数据:

急性毒性:

与分类相关的LD/LC50值:

   LD50     560mg/kg(mus)

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。

MSDS 展开↓

Name: Benzophenone Oxime 98% Material Safety Data Sheet
Synonym: Diphenylketone Oxime
CAS: 574-66-3
Section 1 - Chemical Product   MSDS Name:Benzophenone Oxime 98% Material Safety Data Sheet
Synonym:Diphenylketone Oxime

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
574-66-3 Benzophenone Oxime 98% 209-373-6
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: 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.
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.
Notes to Physician:

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. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam. Use agent most appropriate to extinguish fire.

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:
Wash thoroughly after handling. Use with adequate ventilation.
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.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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# 574-66-3: 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: Crystalline powder
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 141-143 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Insoluble.
Specific Gravity/Density:
Molecular Formula: C6H5CNOH(C6H5)
Molecular Weight: 197.0831

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 574-66-3: DJ1810000 LD50/LC50:
Not available.
Carcinogenicity:
Benzophenone Oxime - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 574-66-3: No information available.
Canada
CAS# 574-66-3 is listed on Canada's NDSL List.
CAS# 574-66-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 574-66-3 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2928000090

概述:
2928000090 其他肼(联氨)及胲(羟胺)的有机衍生物。监管条件:无。增值税率:17.0%。退税率:9.0%。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:
2928000090 other organic derivatives of hydrazine or of hydroxylamine VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:20.0%

分子结构与计算化学数据展开↓

分子结构数据


 

五、分子性质数据:

1、   摩尔折射率:61.26

2、   摩尔体积(m3/mol):186.8

3、   等张比容(90.2K):472.1

4、   表面张力(dyne/cm):40.7

5、   极化率10-24cm3):24.28

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:1

3.氢键受体数量:2

4.可旋转化学键数量:2

5.互变异构体数量:2

6.拓扑分子极性表面积32.6

7.重原子数量:15

8.表面电荷:0

9.复杂度:193

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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