1-甲基吲哚-3-甲醛

1-甲基吲哚-3-甲醛 基本信息
CAS号 19012-03-4 分子式 C10H9NO
分子量 159.18500 精确质量 　159.06800
PSA 　22.00000 LogP 　1.99080
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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：
19012-03-4
分子式：
C10H9NO
分子量：
159.18500
中文名称：
1-甲基吲哚-3-甲醛
英文名称：
1-methylindole-3-carbaldehyde
中文别名：
1-甲基吲哚-3-甲醛;
1-甲基吲哚-3-甲醇;
3-甲醛-1-甲基吲哚
英文别名：
1-methylindole-3-carbaldehyde;
3-formyl N-methyl indole;
1-Methyl-1H-indole-3-carbaldehyde;
N-methylindole-3-carboxaldehyde;
1-methyl-indole-3-carbaldehyde;
3-Formyl-1-methylindole;
1-Methylindole-3-carboxaldehyde;
1-methyl-1H-indol-3-carboxaldehyde;
1-Methyl-3-formylindole;
1H-Indole-3-carboxaldehyde,1-methyl
精确分子量/精确质量：
159.06800
极性分子表面积/PSA：
22.00000
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：
MFCD00014570
EINECS：
242-750-3
PubChem：
24861954
BRN：
121302
InChI：
InChI=1/C10H9NO/c1-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3

物化性质展开↓

外观与性状：
无气味的淡黄色至橙色结晶粉末和块固体
密度：
1.1 g/cm3
熔点：
70-72 °C(lit.)
沸点：
318.7ºC at 760 mmHg
闪点：
146.5ºC
折射率：
1.585
蒸汽压：
0.000356mmHg at 25°C
存储条件/存储方法：

常温密闭避光，通风干燥惰性气体下

稳定性相关：

常温常压下稳定

避免的物料：空气 氧化物

其它信息：

1.       性状：浅黄色至橙色或棕色结晶粉末

2.       密度（g/mL,25/4℃）：不确定

3.       相对蒸汽密度（g/mL,空气=1）：不确定

4.       熔点（ºC）：70-72 (lit.)

5.       沸点（ºC,常压）：不确定

6.       沸点（ºC, 5.2kPa）：不确定

7.       折射率：不确定

8.       闪点（ºC）：不确定

9.       比旋光度（º）：不确定

10.    自燃点或引燃温度（ºC）：不确定

11.    蒸气压（kPa,25ºC）：不确定

12.    饱和蒸气压（kPa,60ºC）：不确定

13.    燃烧热（KJ/mol）：不确定

14.    临界温度（ºC）：不确定

15.    临界压力（KPa）：不确定

16.    油水（辛醇/水）分配系数的对数值：不确定

17.    爆炸上限（%,V/V）：不确定

18.    爆炸下限（%,V/V）：不确定

19.    溶解性：不确定

安全信息展开↓

海关代码：
2933990090
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
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

  • 72228-50-3

    9'-methyl-9',9a'-dihydrospiro[adamantane-2,3'-[1,2]dioxino[3,4-b]indole]

  • →

    ~99%

  • 700-58-3

    金刚烷酮

  • +

  • 19012-03-4

    1-甲基吲哚-3-甲醛

  • 603-76-9

    N-甲基吲哚

  • +

  • 68-12-2

    N,N-二甲基甲酰胺

  • →

    ~98%

  • 19012-03-4

    1-甲基吲哚-3-甲醛

  • 19293-60-8

    (1-甲基-1H-吲哚-3-基)甲胺

  • →

    ~97%

  • 19012-03-4

    1-甲基吲哚-3-甲醛

毒理性展开↓

生态数据：

通常对水是不危害的，若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

Name: 1-Methylindole-3-carboxaldehyde 97% Material Safety Data Sheet
Synonym:
CAS: 19012-03-4
Section 1 - Chemical Product   MSDS Name:1-Methylindole-3-carboxaldehyde 97% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
19012-03-4 1-Methylindole-3-carboxaldehyde 97% 242-750-3
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.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation.
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:
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# 19012-03-4: 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: Light yellow to orange cryst. powder and chunks
Odor: odorless
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 70 - 72 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 acetone, diethyl ester
Specific Gravity/Density:
Molecular Formula:
Molecular Weight:
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 19012-03-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Methylindole-3-carboxaldehyde - 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
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# 19012-03-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 19012-03-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 19012-03-4 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：2933990090

概述：
2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 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, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
摘要/Summary：
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . 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

1、   摩尔折射率：48.15

2、   摩尔体积（m3/mol）：143.6

3、   等张比容（90.2K）：363.1

4、   表面张力（dyne/cm）：40.8

5、   极化率（10-24cm3）：19.08

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:0

3.氢键受体数量:1

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22

7.重原子数量:12

8.表面电荷:0

9.复杂度:181

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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