(S)-(+)-1-苯基乙基3,5-二硝基苯甲酸

(S)-(+)-1-苯基乙基3,5-二硝基苯甲酸 基本信息
CAS号 3205-18-3 分子式 C15H12N2O6
分子量 316.26600 精确质量  316.07000
PSA  117.94000 LogP  4.46740

等价的CAS号:

3205-18-3,3205-33-2,21286-22-6,82222-60-4

基本信息 展开↓

CAS号:
3205-18-3
3D弹球模型:
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分子式:
C15H12N2O6
分子量:
316.26600
中文名称:
(S)-(+)-1-苯基乙基3,5-二硝基苯甲酸
英文名称:
[(1S)-1-phenylethyl] 3,5-dinitrobenzoate
中文别名:
(S)-(+)-1-苯基乙基3,5-二硝基苯甲酸;
(S)-(+)-1-苯基-3,5-二硝基苯甲酸乙酯
英文别名:
[(1S)-1-phenylethyl] 3,5-dinitrobenzoate;
(+/-)-sec-Phenethyl alcohol 3,5-dinitrobenzoate;
3,5-dinitro-benzoic acid-(1-phenyl-ethyl ester);
(R,S)-sec-phenethyl-3,5-dinitrobenzoate;
Benzoic acid,3,5-dinitro-,(1S)-1-phenylethyl ester;
(S)-(+)-1-Phenylethyl 3,5-dinitrobenzoate;
3,5-Dinitro-benzoesaeure-(1-phenyl-aethylester)
精确分子量/精确质量:
316.07000
极性分子表面积/PSA:
117.94000
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:
MFCD00674057
PubChem:
24869871
InChI:
The Key: YATKDADIXNBBCZ-UHFFFAOYSA-N

物化性质展开↓

密度:
1.381g/cm3
熔点:
122-125ºC(lit.)
沸点:
461.213ºC at 760 mmHg
闪点:
196.635ºC
折射率:
1.618
存储条件/存储方法:

密闭,阴凉干燥处保存

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险发生

其它信息:

1.       性状:未确定

2.       密度(g/mL at 20°C:未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):122-125

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,3mmHg):未确定

7.       折射率(n20/D):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(mmHg,37ºC):未确定

12.    饱和蒸气压(kPa,114.4 ºC):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(MPa):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:
2916399090

合成路线查看所有的合成路线

  • 22293-10-3

    1-diazoethylbenzene

  • +

  • 99-34-3

    3,5-二硝基苯甲酸

  • 3205-18-3

    (S)-(+)-1-苯基乙基3,5-二硝基苯甲酸

  • +

  • 729-43-1

    乙酰苯吖嗪

  • 98-85-1

    DL-1-苯乙醇

  • +

  • 99-33-2

    3.5-二硝基苯甲酰氯

  • 3205-18-3

    (S)-(+)-1-苯基乙基3,5-二硝基苯甲酸

  • 98-86-2

    苯乙酮

  • 3205-18-3

    (S)-(+)-1-苯基乙基3,5-二硝基苯甲酸

MSDS 展开↓

    Version 1.4
    Regulation (EC) No 1907/2006

    1 - Product and Company Information

    Product Name        (S)-(+)-1-PHENYLETHYL    
    3,5-DINITROBENZOAT E, 98%

    2 - Hazards Identification

    3 - Composition/Information on Ingredients

    Product Name        CAS #        EC no        Annex I    
    Index Number
    (S)-(+)-1-PHENYLETHYL        3205-18-3 None        None    
    3,5-DINITROBENZOATE,98%
    Formula        C15H12N2O6    
    Molecular Weight 316,2700 AMU

    4 - First Aid Measures

    AFTER INHALATION
    If inhaled, remove to fresh air. If not breathing give
    artificial respiration. If breathing is difficult, give oxygen.
    AFTER SKIN CONTACT
    In case of contact, immediately wash skin with soap and copious
    amounts of water.
    AFTER EYE CONTACT
    In case of contact, immediately flush eyes with copious amounts
    of water for at least 15 minutes.
    AFTER INGESTION
    If swallowed, wash out mouth with water provided person is
    conscious. Call a physician.

    5 - Fire Fighting Measures

    EXTINGUISHING MEDIA
    Suitable: Water spray. Carbon dioxide, dry chemical powder, or
    ALDRICH        www.molbase.com    
    appropriate foam.
    SPECIAL RISKS
    Specific Hazard(s): Emits toxic fumes under fire conditions.
    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 respirator, chemical safety goggles, rubber boots, and
    heavy rubber gloves.
    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

    HANDLING
    Directions for Safe Handling: Avoid inhalation. Avoid contact
    with eyes, skin, and clothing. Avoid prolonged or repeated
    exposure.
    STORAGE
    Conditions of Storage: Keep tightly closed. Store in a cool dry
    place.

    8 - Exposure Controls / Personal Protection

    ENGINEERING CONTROLS
    Safety shower and eye bath. Mechanical exhaust required.
    GENERAL HYGIENE MEASURES
    Wash thoroughly after handling. Wash contaminated clothing before
    reuse.
    PERSONAL PROTECTIVE EQUIPMENT
    Respiratory Protection: Use respirators and components tested and
    approved under appropriate government standards such as NIOSH (US)
    or CEN (EU). Respiratory protection is not required. Where
    protection is desired, use multi-purpose combination (US) or type
    ABEK (EN 14387) respirator cartridges.
    Hand Protection: Compatible chemical-resistant gloves.
    Eye Protection: Chemical safety goggles.

    9 - Physical and Chemical Properties

    pH N/A
    BP/BP Range        N/A    
    MP/MP Range        122,000. - 125,000 °    
    C.
    Flash Point        N/A    
    Flammability        N/A    
    Autoignition Temp        N/A    
    Oxidizing Properties N/A
    Explosive Properties N/A
    ALDRICH        www.molbase.com    
    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
    Materials to Avoid: Strong oxidizing agents.
    HAZARDOUS DECOMPOSITION PRODUCTS
    Hazardous Decomposition Products: Carbon monoxide, Carbon dioxide,
    Nitrogen oxides.

    11 - Toxicological Information

    SIGNS AND SYMPTOMS OF EXPOSURE
    To the best of our knowledge, the chemical, physical, and
    toxicological properties have not been thoroughly investigated.
    ROUTE OF EXPOSURE
    Skin Contact: May cause skin irritation.
    Eye Contact: May cause eye irritation.
    Inhalation: Material may be irritating to mucous membranes and
    upper respiratory tract.
    Multiple Routes: May be harmful by inhalation, ingestion, or
    skin absorption.

    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
    ALDRICH        www.molbase.com    
    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.
    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:2916399090

概述:
2916399090 其他芳香一元羧酸. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 丙烯酸、丙烯酸盐或酯应报明包装
摘要/Summary:
2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% 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:80.24

2、   摩尔体积(m3/mol):228.9

3、   等张比容(90.2K):633.6

4、   表面张力(dyne/cm):58.6

5、   介电常数(F/m):无可用

6、   偶极距(D):无可用

7、   极化率(10-24cm3):31.80

计算化学数据


1.疏水参数计算参考值(XlogP):3.3

2.氢键供体数量:0

3.氢键受体数量:6

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积118

7.重原子数量:23

8.表面电荷:0

9.复杂度:430

10.同位素原子数量:0

11.确定原子立构中心数量:1

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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