对硝基苯硫醚

对硝基苯硫醚 基本信息
CAS号 1223-31-0 分子式 C12H8N2O4S
分子量 276.26800 精确质量  276.02000
PSA  116.94000 LogP  4.70060

基本信息 展开↓

CAS号:
1223-31-0
3D弹球模型:
立即前往扯扯看
分子式:
C12H8N2O4S
分子量:
276.26800
中文名称:
对硝基苯硫醚
英文名称:
Bis(4-nitrophenyl) Sulfide
中文别名:
对硝基苯硫醚;
双(4-硝基苯)硫;
二(对硝基苯)硫醚;
双(4-硝基苯基)硫醚
英文别名:
Bis(4-nitrophenyl) Sulfide;
4,4'-Dinitrodiphenyl Sulfide;
1-nitro-4-(4-nitrophenyl)sulfanylbenzene;
Di(4-nitrophenyl) Sulfide;
BIS(4-NITROPHENYL) SULFIDE
精确分子量/精确质量:
276.02000
极性分子表面积/PSA:
116.94000
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。
EINECS:
214-950-0
InChI:
The Key: ZZTJMQPRKBNGNX-UHFFFAOYSA-N

生产制备方法及用途展开↓

制备方法


将157.5g对硝基氯苯、160g黄原酸钾和450ml95%乙醇加热回流48h。过滤,用热乙醇、热水洗涤,得105-113g二(对硝基苯)硫醚。

合成制备方法


将157.5g对硝基氯苯、160g黄原酸钾和450ml95%乙醇加热回流48h。过滤,用热乙醇、热水洗涤,得105-113g二(对硝基苯)硫醚。

用途简介


有机合成中间体。

用途


有机合成中间体。

物化性质展开↓

密度:
1.47g/cm3
熔点:
160°C
沸点:
487.4ºC at 760mmHg
闪点:
248.6ºC
折射率:
1.686
蒸汽压:
3.54E-09mmHg at 25°C
存储条件/存储方法:
通风,干燥,防晒
稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应,避免氧化物

其它信息:

1.       性状:橙色晶体状粉末,有恶臭

2.       密度(g/mL,20):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):160

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,1mmHg):未确定

7.       折射率(n20/D未确定

8.       闪点(ºF):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,20ºC):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:溶于冰醋酸,不溶于水

安全信息展开↓

海关代码:
2930909090
危险类别码:
R23/24/25
安全说明:
S26-S36/37/39
RTECS号:
WQ2150000

合成路线查看所有的合成路线

  • 636-98-6

    4-硝基碘苯

  • +

  • 1849-36-1

    4-硝基苯硫醇

  • ~98%

  • 1223-31-0

    对硝基苯硫醚

  • 100-00-5

    对硝基氯苯

  • ~98%

  • 1223-31-0

    对硝基苯硫醚

  • 636-98-6

    4-硝基碘苯

  • ~97%

  • 1223-31-0

    对硝基苯硫醚

化学图谱

  1. 双(4-硝基苯)硫核磁图(1HNMR)

  2. 双(4-硝基苯)硫核磁图(13CNMR)

  3. 双(4-硝基苯)硫质谱(MS)

  4. 双(4-硝基苯)硫红外图谱(IR1)

  5. 双(4-硝基苯)硫红外图谱(IR2)

上一页 1/4 下一页

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
WQ2150000
CHEMICAL NAME :
Sulfide, bis(p-nitrophenyl)
CAS REGISTRY NUMBER :
1223-31-0
BEILSTEIN REFERENCE NO. :
2058966
LAST UPDATED :
199701
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C12-H8-N2-O4-S
MOLECULAR WEIGHT :
276.28
WISWESSER LINE NOTATION :
WNR DSR DNW

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1490 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,1005,1986
毒理学数据:

1、急性毒性:大鼠口经LD501490mg/kg

生态数据:

对是水稍微有危害的不要让未稀释或大量的产品接触地下水、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↓

  Bis(4-nitrophenyl) Sulfide      Revision number: 5    
  SAFETY DATA SHEET

Section 1. IDENTIFICATION
  Product name:        Bis(4-nitrophenyl) Sulfide    
    
  Revision number:        5    

Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Acute toxicity (Oral)        Category 4    
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Warning    
  Hazard statements        Harmful if swallowed    
  Precautionary statements:
  [Prevention]        Do not eat, drink or smoke when using this product.    
    Wash hands thoroughly after handling.
    IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell.
  [Response]
    Rinse mouth.
    Dispose of contents/container through a waste management company authorized by
  [Disposal]
    the local government.

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        Bis(4-nitrophenyl) Sulfide    
  Percent:        >99.0%(GC)    
  CAS Number:        1223-31-0    
  Synonyms:        4,4'-Dinitrodiphenyl Sulfide , Di(4-nitrophenyl) Sulfide    
  Chemical Formula:        C12H8N2O4S    

Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Get medical advice/attention if you feel unwell.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Rinse skin with    
    water/shower. If skin irritation or rash occurs: Get medical advice/attention.
  Bis(4-nitrophenyl) Sulfide

Section 4. FIRST AID MEASURES
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present    
    and easy to do. Continue rinsing. If eye irritation persists: Get medical
    advice/attention.
  Ingestion:        Call a POISON CENTER or doctor/physician if you feel unwell. Rinse mouth.    
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-    
    tight goggles.

Section 5. FIRE-FIGHTING MEASURES
    Dry chemical, foam, water spray, carbon dioxide.
  Suitable extinguishing
  media:
  Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
  from the chemical:        generate poisonous fume.    
  Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
    method according to the surrounding situation is used. Uninvolved persons should
    evacuate to a safe place. In case of fire in the surroundings: Remove movable
    containers if safe to do so.
  Special protective        When extinguishing fire, be sure to wear personal protective equipment.    
  equipment for firefighters:

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions,        Use personal protective equipment. Keep people away from and upwind of spill/leak.    
  protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
  emergency procedures: roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
  containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
  up: appropriate laws and regulations.

Section 7. HANDLING AND STORAGE
  Precautions for safe handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent dispersion of dust. Wash hands and face thoroughly after handling.
    Use a local exhaust if dust or aerosol will be generated.
  Advice on safe handling: Avoid contact with skin, eyes and clothing.
  Conditions for safe storage, including any
  incompatibilities
  Storage conditions:        Keep container tightly closed. Store in a cool and dark place.    
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Comply with laws.    

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust as possible so that workers should not be    
    exposed directly. Also install safety shower and eye bath.
  Personal protective equipment
  Respiratory protection: Dust respirator. Follow local and national regulations.
  Hand protection:        Protective gloves.    
    Safety glasses. A face-shield, if the situation requires.
  Eye protection:
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Solid    
    Crystal- Powder
  Form:
  Colour:        Pale yellow - Reddish yellow    
    No data available
  Odour:
  pH: No data available
  Melting point/freezing point:160°C
  Bis(4-nitrophenyl) Sulfide

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Boiling point/range:        No data available    
  Flash point:        No data available    
  Flammability or explosive
  limits:
  Lower:        No data available    
  Upper:        No data available    
  Relative density:        No data available    
  Solubility(ies):
  [Water]        No data available    
  [Other solvents]
  Soluble:        Acetone    

Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Sulfur oxides
  products:

Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        orl-rat LD50:1490 mg/kg    
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  IARC =        No data available    
    No data available
  NTP =
  Reproductive toxicity:        No data available    
  RTECS Number:        WQ2150000    

Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
  Crustacea:        No data available    
  Algae:        No data available    
  Persistence / degradability: No data available
  Bioaccumulative        No data available    
  potential(BCF):
  Mobility in soil
  Log Pow:        No data available    
  Soil adsorption (Koc):        No data available    
  Henry's Law        No data available    
  constant(PaM3/mol):

Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
    with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
    Observe all federal, state and local regulations when disposing of the substance.

Section 14. TRANSPORT INFORMATION
  Hazards Class:        Does not correspond to the classification standard of the United Nations    
  UN-No:        Not listed    
  Bis(4-nitrophenyl) Sulfide

Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
  and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
    loading and unloading were prescribed.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2930909090

概述:
2930909090. 其他有机硫化合物. 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:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . 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:71.54

2、   摩尔体积m3/mol187.8

3、   等张比容90.2K543.9

4、   表面张力dyne/cm: 70.3

5、   介电常数:无可用

6、   偶极距10-24cm3:无可用

7、   极化率:28.36

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:5

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积117

7.重原子数量:19

8.表面电荷:0

9.复杂度:294

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
  • 636-98-6

    4-硝基碘苯

  • 586-78-7

    1-溴-4-硝基苯

  • 100-00-5

    对硝基氯苯

  • 1849-36-1

    4-硝基苯硫醇

  • 350-46-9

    对氟硝基苯

下游产品

更多
  • 80-08-0

    4,4'-二氨基二苯砜

  • 952-97-6

    4-硝基苯基苯硫

  • 722-27-0

    4,4'-二氨基二苯二硫醚

  • 139-65-1

    4,4-二氨基二苯硫醚

  • 100-32-3

    4,4'-二硝基二苯二硫醚

立即下载安装“化学加”APP
专业、功能强大,随时调用更加方便