(E)-苄叉丙酮

(E)-苄叉丙酮 基本信息
CAS号 1896-62-4 分子式 C10H10O
分子量 146.18600 精确质量  146.07300
PSA  17.07000 LogP  2.28880

基本信息 展开↓

CAS号:
1896-62-4
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分子式:
C10H10O
分子量:
146.18600
中文名称:
(E)-苄叉丙酮
英文名称:
trans-benzylideneacetone
中文别名:
(E)-苄叉丙酮;
反式-4-苯基-3-丁烯-2-酮;
反式苯亚甲基丙酮;
苄叉丙酮
英文别名:
trans-benzylideneacetone;
N-Benzylidene-m-nitroaniline;
trans-4-Phenyl-3-buten-2-one;
PhCH=NC6H4-NO2-m;
ANILINE,N-BENZYLIDENE-m-NITRO;
trans-4-phenyl-3-buten-2-one;
2',4',6'-trimethyl-chalcone;
benzalacetomesitylene;
mesityl styryl ketone;
N-benzylidene-3-nitro-aniline;
2',4',6'-Trimethyl-chalkon;
benzylidene-2,4,6-trimethylacetophenone;
(E)-4-Phenyl-3-buten-2-one;
WLN: WNR CNU1R;
Benzal-3-nitroaniline;
Benzal-m-nitroaniline;
(E)-4-Phenylbut-3-en-2-one;
N-Benzyliden-3-nitro-anilin
精确分子量/精确质量:
146.07300
极性分子表面积/PSA:
17.07000
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:
MFCD00008779
EINECS:
204-555-1
PubChem:
24848836
BRN:
742047
InChI:
InChI=1/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+

生产制备方法及用途展开↓

制备方法


镀锌光亮剂,晶粒细化剂。

用途简介


用途


镀锌光亮剂,晶粒细化剂。

物化性质展开↓

外观与性状:
淡黄色低熔点结晶块
密度:
1.014 g/cm3
熔点:
38.5-41ºC
沸点:
260-262ºC
闪点:
122ºC
水溶解性:
practically insoluble
折射率:
1.5675 (45ºC)
存储条件/存储方法:
通风低温干燥
稳定性相关:

对光照敏感。避免与不相容材料,光照接触。

与强氧化剂反应。

其它信息:

1.      性状:黄色固体

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):38.5-41

5.      沸点(ºC,常压):260-262

6.      沸点(ºC,11mmHg):未确定

7.      折射率(n20/D):未确定

8.      闪点(ºC):122

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(mmHg,25ºC):0.009

12.   饱和蒸气压(kPa,25ºC):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:微溶于水

安全信息展开↓

海关代码:
2914399090
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:
EN0330050
安全标志:
S7:保持容器紧密封闭。
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

  • 63511-95-5

    2-methyl-2-[(E)-2-phenylethenyl]-1,3-dioxolane

  • ~99%

  • 1896-62-4

    (E)-苄叉丙酮

  • 939-03-7

    3-methyl-5-phenyl-4,5-dihydro-1H-pyrazole

  • ~99%

  • 1896-62-4

    (E)-苄叉丙酮

  • 73922-81-3

    3-methyl-1-phenyl-1-propyne-3-ol

  • ~99%

  • 1896-62-4

    (E)-苄叉丙酮

化学图谱

  1. 反-4-苯基-3-丁烯-2-酮红外图谱(IR1)

  2. 反-4-苯基-3-丁烯-2-酮红外图谱(IR2)

  3. 反-4-苯基-3-丁烯-2-酮红外图谱(IR3)

  4. 反-4-苯基-3-丁烯-2-酮质谱(MS)

  5. 反-4-苯基-3-丁烯-2-酮核磁图(13CNMR)

  6. 反-4-苯基-3-丁烯-2-酮Raman光谱

  7. 反-4-苯基-3-丁烯-2-酮核磁图(1HNMR)

上一页 1/4 下一页

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
EN0330050
CHEMICAL NAME :
3-Buten-2-one, 4-phenyl-, (E)-
CAS REGISTRY NUMBER :
1896-62-4
BEILSTEIN REFERENCE NO. :
0742047
LAST UPDATED :
199712
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C10-H10-O
MOLECULAR WEIGHT :
146.20
WISWESSER LINE NOTATION :
1V1U1R

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

MUTATION DATA

TYPE OF TEST :
Mutation in microorganisms
TEST SYSTEM :
Bacteria - Salmonella typhimurium
DOSE/DURATION :
300 ug/plate
REFERENCE :
FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 20,427,1982
毒理学数据:

1   致突变性

     微生物鼠伤寒沙门氏菌突变:300μg/plate

生态数据:

对环境有危害,对水体有污染,禁止进入水体。

MSDS 展开↓

Name: trans-4-Phenyl-3-buten-2-one p.a. Material Safety Data Sheet
Synonym: trans-Benzalacetone; trans-Benzylideneacetone; 3-Buten-2-one, 4-phenyl-, (E)-; Methyl trans-styryl ketone; TPBO; trans-4-Phenylbut-3-en-2-on
CAS: 1896-62-4
Section 1 - Chemical Product   MSDS Name:trans-4-Phenyl-3-buten-2-one p.a. Material Safety Data Sheet
Synonym:trans-Benzalacetone; trans-Benzylideneacetone; 3-Buten-2-one, 4-phenyl-, (E)-; Methyl trans-styryl ketone; TPBO; trans-4-Phenylbut-3-en-2-on

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1896-62-4 trans-4-Phenyl-3-buten-2-one >99.0 217-587-6
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.Light sensitive.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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.
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 appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation. Store protected from light. Use only in a chemical fume hood. Wash clothing before reuse.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from light.

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# 1896-62-4: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Crystals
Color: yellowish
Odor: coumarin
pH: Not available.
Vapor Pressure: 0.009 mmHg @ 25
Viscosity: Not available.
Boiling Point: 260 - 262 deg C @ 7
Freezing/Melting Point: 39.8 deg C
Autoignition Temperature: Not applicable.
Flash Point: 122 deg C ( 251.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Negligible.
Specific Gravity/Density: Not available.
Molecular Formula: C6H5CH=CHCOCH3
Molecular Weight: 146.19

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions. May discolor on exposure to light.
Conditions to Avoid:
Incompatible materials, light, dust generation, excess heat.
Incompatibilities with Other Materials:
Direct light, strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1896-62-4: EN0330050 LD50/LC50:
Not available.
Carcinogenicity:
trans-4-Phenyl-3-buten-2-one - 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# 1896-62-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1896-62-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1896-62-4 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2914399090

概述:
2914399090. 其他不含其他含氧基的芳香酮. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:5.5%. 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 丙酮报明包装
摘要/Summary:
2914399090. other aromatic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%

分子结构与计算化学数据展开↓

计算化学数据


1、   疏水参数计算参考值(XlogP):2.1

2、   氢键供体数量:0

3、   氢键受体数量:1

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(TPSA):17.1

7、   重原子数量:11

8、   表面电荷:0

9、   复杂度:152

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

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