2H-色烯-3-甲醛

2H-色烯-3-甲醛 基本信息
CAS号 51593-69-2 分子式 C10H8O2
分子量 160.16900 精确质量  160.05200
PSA  26.30000 LogP  1.66130

基本信息 展开↓

CAS号:
51593-69-2
3D弹球模型:
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分子式:
C10H8O2
分子量:
160.16900
中文名称:
2H-色烯-3-甲醛
英文名称:
2H-Chromene-3-carbaldehyde
中文别名:
2H-色烯-3-甲醛;
2H-色酮-3-甲醛
英文别名:
2H-Chromene-3-carbaldehyde;
2H-CHROMENE-3-CARBALDEHYDE
精确分子量/精确质量:
160.05200
极性分子表面积/PSA:
26.30000
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。
InChI:
The Key: RISKINCQRSLFRK-UHFFFAOYSA-N

物化性质展开↓

密度:
1.28g/cm3
熔点:
170-174 °C
沸点:
106 °C
闪点:
145.387ºC
折射率:
1.661
存储条件/存储方法:

 

保持贮藏器密封

放入紧密的贮藏器内,储存在阴凉,干燥的地方

稳定性相关:

 

遵照规定使用和储存则不会分解。

其它信息:

1.       性状:无可用

2.       密度(g/mL,25/4):无可用

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):170-174

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):无可用

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

安全信息展开↓

海关代码:
2912190090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36
安全说明:
S26
RTECS号:
DJ2220000
危险标志:
Xi

合成路线查看所有的合成路线

  • 90-02-8

    2-羟基苯甲醛

  • +

  • 78-94-4

    丁烯酮 甲基乙烯基酮

  • ~92%

  • 51593-69-2

    2H-色烯-3-甲醛

  • 90-02-8

    2-羟基苯甲醛

  • +

  • 107-02-8

    丙烯醛

  • ~90%

  • 51593-69-2

    2H-色烯-3-甲醛

  • 89-95-2

    2-甲基苯甲醇

  • +

  • 107-02-8

    丙烯醛

  • ~73%

  • 51593-69-2

    2H-色烯-3-甲醛

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DJ2220000
CHEMICAL NAME :
2H-1-Benzopyran-3-carboxaldehyde
CAS REGISTRY NUMBER :
51593-69-2
BEILSTEIN REFERENCE NO. :
1282422
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C10-H8-O2
MOLECULAR WEIGHT :
160.18

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
550 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique. (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France) V.9- 1974- Volume(issue)/page/year: 11,81,1976
生态数据:

 

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: 2H-chromene-3-carbaldehyde 97% Material Safety Data Sheet
Synonym:
CAS: 51593-69-2
Section 1 - Chemical Product   MSDS Name:2H-chromene-3-carbaldehyde 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
51593-69-2 2H-Chromene-3-carbaldehyde 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.
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.
Chronic:
Not available.

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.
Ingestion:
Get medical aid. 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.
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.
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.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Store under an inert atmosphere.

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# 51593-69-2: Personal Protective Equipment Eyes: Not available.
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: Solid
Color: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 104 - 106 deg C @0.4mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H8O2
Molecular Weight: 160.17

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 51593-69-2: DJ2220000 LD50/LC50:
Not available.
Carcinogenicity:
2H-Chromene-3-carbaldehyde - 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: 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# 51593-69-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 51593-69-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 51593-69-2 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:2912190090

概述:
HS: 2912190090. 其他无环醛(不含其他含氧基). 增值税率:17.0%. 退税率:9.0%. 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, 四聚甲醛报明外观
摘要/Summary:
2912190090 acyclic aldehydes without other oxygen function。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

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:46.24

2、   摩尔体积(cm3/mol):125.1

3、   等张比容(90.2K):345.7

4、   表面张力(dyne/cm):58.1

5、   极化率:18.33

6、   介电常数:未确定

计算化学数据


1.疏水参数计算参考值(XlogP):1.4

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:1

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:12

8.表面电荷:0

9.复杂度:208

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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