5-溴-2-乙氧基苯甲醛

5-溴-2-乙氧基苯甲醛 基本信息
CAS号 79636-94-5 分子式 C9H9BrO2
分子量 229.07100 精确质量 　227.97900
PSA 　26.30000 LogP 　2.66030
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
79636-94-5
3D弹球模型：
立即前往扯扯看
分子式：
C9H9BrO2
分子量：
229.07100
中文名称：
5-溴-2-乙氧基苯甲醛
英文名称：
5-BROMO-2-ETHOXYBENZALDEHYDE
中文别名：
5-溴-2-乙氧基苯甲醛;
ethanamine, 2,2-difluoro-, hydrochloride (1:1);
3-Bromo-4-fluorobenzonitrile;
3-chloro-5-(trifluoromethyl) pyridin-2-ol;
3-Chloro-N-[3-chloro-2,6-dinitro-4-(trifluorométhyl)phényl]-5-(trifluorométhyl)-2-pyridinamine;
3-Chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;
Fluazinam;
4-(3,4-Dichlorophenyl)-1,2,3,4-Tetrahydro-N-Methyl-1-Naphthalenamine Hcl;
4-(3,4-Dichlorophenyl)-1,2,3,4-Tetrahydro-N-Methyl-1-Napthalenamine;
Cis-N-Methyl-4-(3,4-Dichlorophenyl)-Tetrahydro-1-Naphthalenaminehcl99%Min.;
Cis-N-Methyl-4-(3,4-Dichlorophenyl)-Tetrahydro-1-Naphthalenaminehydrochloride.;
4-(3,4-Dichlorophenyl)-1,2,3,4-Tetrahydro-N-Methyl-1-Naphthaleniminechloride;
Seraline;
4-(3,4-Dichlorophenyl)-1,2,3,4-Tetrahydro-N-Methyl-1-Naphthalenimine Hydrochloride;
Racemic Sertraline Hydrochloride;
Cis-4-(3,4-Dichlorophenyl)-1,2,3,4-Tetrahydro-N-Methyl-1-Naphthalenamine Hcl;
Sertraline Racemate;
Intermediate Of Sertraline;
Sertraline Racemate HCl;
4-BOC-piperidone;
N-Boc-4-piperidone;
N-tert-Butox
英文别名：
5-BROMO-2-ETHOXYBENZALDEHYDE;
2-ethoxy-5-bromobenzaldehyde;
5-bromo-2-ethoxy benzaldehyde;
2-Aethoxy-5-brom-benzaldehyd
精确分子量/精确质量：
227.97900
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。
贝尔斯坦号/MDL：
MFCD00016600
BRN：
3244183
InChI：
InChI=1/C9H9BrO2/c1-2-12-9-4-3-8(10)5-7(9)6-11/h3-6H,2H2,1H3

物化性质展开↓

外观与性状：
白色片状
密度：
1.451 g/cm3
熔点：
68-71 °C(lit.)
沸点：
302.7ºC at 760 mmHg
闪点：
136.9ºC
折射率：
1.573
存储条件/存储方法：

存放在密封容器内，并放在阴凉，干燥处。储存的地方必须远离氧化剂。

稳定性相关：

远离氧化物。

其它信息：

1.       性状：白色晶状体粉末。

2.       密度（g/mL,25/4℃）：未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：68-71

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC,5.2kPa）：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（kPa,25ºC）：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：
2913000090
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：
S37/39-S26
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

  • 74-96-4

    溴乙烷

  • +

  • 1761-61-1

    5-溴水杨醛

  • →

    ~95%

  • 79636-94-5

    5-溴-2-乙氧基苯甲醛

  • 79636-93-4

    4-溴-1-乙氧基-2-甲基苯

  • →

    ~51%

  • 79636-94-5

    5-溴-2-乙氧基苯甲醛

  • 613-69-4

    2-乙氧基苯甲醛

  • →

  • 79636-94-5

    5-溴-2-乙氧基苯甲醛

毒理性展开↓

生态数据：

对水稍微有危害的，不要让未稀释或者大量产品接触地下水，水道或者污水系统。若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

Name: 5-Bromo-2-ethoxybenzaldehyde 98% Material Safety Data Sheet
Synonym:
CAS: 79636-94-5
Section 1 - Chemical Product   MSDS Name:5-Bromo-2-ethoxybenzaldehyde 98% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
79636-94-5 5-Bromo-2-ethoxybenzaldehyde 98% unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Air sensitive.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause 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.
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.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 79636-94-5: 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: Flakes
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 67 - 71 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: Insoluble.
Specific Gravity/Density:
Molecular Formula: C9H9BrO2
Molecular Weight: 229.07
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Will not occur.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 79636-94-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Bromo-2-ethoxybenzaldehyde - Not listed by ACGIH, IARC, or NTP.
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.
WGK (Water Danger/Protection)
CAS# 79636-94-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 79636-94-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 79636-94-5 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：2913000090

概述：
2913000090 品目2912所列产品的其他衍生物〔指卤化,磺化,硝化或亚硝化的衍生物〕. 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
摘要/Summary：
HS: 2913000090 halogenated, sulphonated, nitrated or nitrosated derivatives of products of heading 2912 Educational tariff:17.0% Tax rebate rate:9.0% Regulatory conditions:none Most favored nation 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：52.00

2、   摩尔体积（m3/mol）：157.7

3、   等张比容（90.2K）：399.2

4、   表面张力（dyne/cm）：40.9

5、   介电常数：

6、   偶极距（10-24cm3）：

7、   极化率：20.61

计算化学数据

1.疏水参数计算参考值（XlogP）:2.4

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:3

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:150

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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