5-甲基吲哚-2-甲酸

5-甲基吲哚-2-甲酸 基本信息
CAS号 10241-97-1 分子式 C10H9NO2
分子量 175.18400 精确质量  175.06300
PSA  53.09000 LogP  2.17450

基本信息 展开↓

CAS号:
10241-97-1
3D弹球模型:
立即前往扯扯看
分子式:
C10H9NO2
分子量:
175.18400
中文名称:
5-甲基吲哚-2-甲酸
英文名称:
5-METHYLINDOLE-2-CARBOXYLIC ACID
中文别名:
5-甲基吲哚-2-甲酸;
5-甲基吲哚-2-羧酸
英文别名:
5-METHYLINDOLE-2-CARBOXYLIC ACID;
5-methyl-1H-indole-2-carboxylic acid;
5-Methyl-1H-indole-2-carboxylic acid
精确分子量/精确质量:
175.06300
极性分子表面积/PSA:
53.09000
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:
MFCD00047166
EINECS:
000-000-0
PubChem:
24896747
BRN:
144055
InChI:
InChI=1/C10H9NO2/c1-6-2-3-8-7(4-6)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)

物化性质展开↓

外观与性状:
淡棕色粉末
密度:
1.34 g/cm3
熔点:
236-238°C (dec.)
沸点:
421.2ºC at 760 mmHg
闪点:
208.5ºC
折射率:
1.696
蒸汽压:
7.58E-08mmHg at 25°C
存储条件/存储方法:

密封于阴凉干燥处。

稳定性相关:

遵照规格使用和储存则不会分解。

其它信息:

1.       性状:奶油色-浅棕色晶体状粉末

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):236-238

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:不溶于水

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-S36

合成路线查看所有的合成路线

  • 91462-34-9

    Propanoic acid, 2-[(4-methylphenyl)hydrazono]-, ethyl ester, (E)-

  • 10241-97-1

    5-甲基吲哚-2-甲酸

  • 29289-13-2

    3-碘-4-甲基苯胺

  • +

  • 127-17-3

    丙酮酸

  • 10241-97-1

    5-甲基吲哚-2-甲酸

化学图谱

  1. 5-甲基吲哚-2-羧酸质谱(MS)

  2. 5-甲基吲哚-2-羧酸核磁图(13CNMR)

  3. 5-甲基吲哚-2-羧酸核磁图(1HNMR)

  4. 5-甲基吲哚-2-羧酸红外图谱(IR1)

  5. 5-甲基吲哚-2-羧酸红外图谱(IR2)

上一页 1/4 下一页

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↓

    Version 1.2
    Regulation (EC) No 1907/2006

    1 - Product and Company Information

    Product Name        5-METHYLINDOLE-2-CARBOXYLIC AC - 250MG    
    ID

    2 - Hazards Identification

    3 - Composition/Information on Ingredients

    Product Name        CAS #        EC no        Annex I    
    Index Number
    5-METHYLINDOLE-2-CARBOXYLIC ACID 10241-97-1 None        None    
    Formula        C10H9NO2    
    Molecular Weight 175,1900 AMU

    4 - First Aid Measures

    AFTER INHALATION
    If inhaled, remove to fresh air. If breathing becomes difficult,
    call a physician.
    AFTER SKIN CONTACT
    In case of skin contact, flush with copious amounts of water for
    at least 15 minutes. Remove contaminated clothing and shoes.
    Call a physician.
    AFTER EYE CONTACT
    In case of contact with eyes, flush with copious amounts of
    water for at least 15 minutes. Assure adequate flushing by
    separating the eyelids with fingers. Call a physician.
    AFTER INGESTION
    If swallowed, wash out mouth with water provided person is
    conscious. Call a physician.

    5 - Fire Fighting Measures

    EXTINGUISHING MEDIA
    ALDRICH        www.molbase.com    
    Suitable: Water spray. Carbon dioxide, dry chemical powder, or
    appropriate foam.
    SPECIAL PROTECTIVE EQUIPMENT FOR FIREFIGHTERS
    Wear self-contained breathing apparatus and protective clothing
    to prevent contact with skin and eyes.

    6 - Accidental Release Measures

    PROCEDURE(S) OF PERSONAL PRECAUTION(S)
    Wear protective equipment.
    METHODS FOR CLEANING UP
    Sweep up, place in a bag and hold for waste disposal. Avoid
    raising dust. Ventilate area and wash spill site after material
    pickup is complete.

    7 - Handling and Storage

    8 - Exposure Controls / Personal Protection

    ENGINEERING CONTROLS
    Mechanical exhaust required.
    PERSONAL PROTECTIVE EQUIPMENT
    Special Protective Measures: Wear appropriate government approved
    respirator, chemical-resistant gloves, safety goggles, other
    protective clothing.

    9 - Physical and Chemical Properties

    pH N/A
    BP/BP Range        N/A    
    MP/MP Range        234,000. - 235,000 °    
    C.
    Flash Point        N/A    
    Flammability        N/A    
    Autoignition Temp        N/A    
    Oxidizing Properties N/A
    Explosive Properties N/A
    Explosion Limits        N/A    
    Vapor Pressure        N/A    
    Partition Coefficient N/A
    Viscosity        N/A    
    Vapor Density        N/A    
    Saturated Vapor Conc. N/A
    Evaporation Rate        N/A    
    Bulk Density        N/A    
    Decomposition Temp.        N/A    
    Solvent Content        N/A    
    Water Content        N/A    
    Surface Tension        N/A    
    Conductivity        N/A    
    Miscellaneous Data        N/A    
    Solubility        N/A    

    10 - Stability and Reactivity

    STABILITY
    ALDRICH        www.molbase.com    
    Stable: Stable.
    HAZARDOUS POLYMERIZATION
    Hazardous Polymerization: Will not occur

    11 - Toxicological Information

    ROUTE OF EXPOSURE
    Multiple Routes: May cause irritation. May be harmful by
    inhalation, ingestion, or skin absorption.
    CONDITIONS AGGRAVATED BY EXPOSURE
    The toxicological properties have not been thoroughly
    investigated.

    12 - Ecological Information

    No data available.

    13 - Disposal Considerations

    SUBSTANCE DISPOSAL
    Dissolve or mix the material with a combustible solvent and burn
    in a chemical incinerator equipped with an afterburner and
    scrubber. Observe all federal, state, and local environmental
    regulations.

    14 - Transport Information

    RID/ADR
    Non-hazardous for road transport.
    IMDG
    Non-hazardous for sea transport.
    IATA
    Non-hazardous for air transport.

    15 - Regulatory Information

    Caution: Substance not yet fully tested (EU).
    COUNTRY SPECIFIC INFORMATION
    Germany
    WGK: 3
    Self-Classification

    16 - Other Information

    WARRANTY
    The above information is believed to be correct but does not
    purport to be all inclusive and shall be used only as a guide. The
    information in this document is based on the present state of our
    knowledge and is applicable to the product with regard to
    appropriate safety precautions. It does not represent any
    guarantee of the properties of the product. Inc.,
    shall not be held liable for any damage resulting from handling or
    from contact with the above product. See reverse side of invoice
    or packing slip for additional terms and conditions of sale.
    ALDRICH        www.molbase.com    
    Copyright 2010 Co. License granted to make
    unlimitedpaper copies for internal use only.
    DISCLAIMER
    For R&D use only. Not for drug, household or other uses.
    ALDRICH        www.molbase.com    


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:50.28

2、   摩尔体积(cm3/mol):130.6

3、   等张比容(90.2K):370.4

4、   表面张力(dyne/cm):64.6

5、   极化率10-24cm3):19.93

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:2

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:7

6.拓扑分子极性表面积53.1

7.重原子数量:13

8.表面电荷:0

9.复杂度:217

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

上下游相关产品

上游产品

更多
  • 29289-13-2

    3-碘-4-甲基苯胺

  • 127-17-3

    丙酮酸

  • 91462-34-9

    Propanoic acid, 2-[(4-methylphenyl)hydrazono]-, ethyl ester, (E)

下游产品

更多
  • 614-96-0

    5-甲基吲哚

  • 883526-76-9

    1,5-二甲基-1H-吲哚-2-甲醛

  • 95538-31-1

    5-methyl-1H-indole-2-carbonyl chloride

立即下载安装“化学加”APP
专业、功能强大,随时调用更加方便