38180-46-0 (3-氯-2-氰基吡啶,3-chloropyridine-2-carbonitrile)

CAS号:
38180-46-0
中文名称:
3-氯-2-氰基吡啶
英文名称:
3-chloropyridine-2-carbonitrile
安全信息:
分子式:
C6H3ClN2
分子量:
138.554419755936

3-氯-2-氰基吡啶(38180-46-0)名称与标识符

名称

中文别名:
3-氯-2-氰基吡啶;2-氰基-3-氯吡啶;3-氯-2-氰吡啶;3-Chloro-2-cyanopyridine 3-氯-2-氰基吡啶;2-腈基-3-氯吡啶;2氰基-3-氯吡啶;3-氯-2-吡啶甲腈;3-氯吡啶-2-甲腈;3-氯氰基吡啶;
英文别名:
3-Chloro-2-cyanopyridine;2-Cyano-3-chloropyridine;3-Chloro-2-pyridinecarbonitrile;3-Chloropicolinonitrile;3-chloropyridine-2-carbonitrile;MFCD03788834;A824038;DTXSID701347474;C3022;CS-W008752;EN300-105450;chloro-2-pyridinecarbonitrile;YDPLFBIGFQFIDB-UHFFFAOYSA-N;3-Chloro-2-cyanopyridine, AldrichCPR;3-chloropyridine-2-carbonitrile;2-CYANO-3-CHLOROPYRIDINE;205751-22-0;SCHEMBL363772;AM20051131;chloro-2-cyanopyridine;FT-0648883;PS-5789;YDPLFBIGFQFIDB-UHFFFAOYSA-;3-Chloro-pyridine-2-carbonitrile;Pyridinecarbonitrile, chloro- (9CI);InChI=1/C6H3ClN2/c7-5-2-1-3-9-6(5)4-8/h1-3H;AC-4594;CL0144;W-202559;38180-46-0;AKOS005063687;SY004407;PB17324;DB-015993;BBL100612;STL554406;

标识符

MDL:
MFCD03788834
InChIKey:
YDPLFBIGFQFIDB-UHFFFAOYSA-N
Inchi:
1S/C6H3ClN2/c7-5-2-1-3-9-6(5)4-8/h1-3H
SMILES:
ClC1C(C#N)=NC=CC=1

3-氯-2-氰基吡啶(38180-46-0)物化性质

实验特性

  • LogP : 1.60668
  • PSA : 36.68000
  • 折射率 : 1.565
  • 沸点 : 100°C/3mmHg(lit.)
  • 熔点 : 81.0 to 85.0 deg-C
  • 闪点 : 111.4℃
  • 颜色与性状 : Solid
  • 溶解性 : 未确定
  • 密度 : 1.33

计算特性

  • 精确分子量 : 137.99800
  • 氢键供体数量 : 0
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 0
  • 同位素质量 : 137.998
  • 重原子数量 : 9
  • 复杂度 : 137
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1.5
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 36.7A^2

3-氯-2-氰基吡啶(38180-46-0)推荐厂家 更多厂家(59)

3-氯-2-氰基吡啶(38180-46-0)合成路线

合成路线:1 步
反应条件:
参考文献:
Site-selectivity in the cyanation of 3-substituted pyridine 1-oxides with trimethylsilanecarbonitrile
Sakamoto, Takao; Kaneda, Sohichi; Nishimura, Sumiko; Yamanaka, Hiroshi, Chemical & Pharmaceutical Bulletin, 1985, 33(2), 565-71
合成路线:1 步
反应条件:
参考文献:
C-H Cyanation of 6-Ring N-Containing Heteroaromatics
Elbert, Bryony L.; Farley, Alistair J. M.; Gorman, Timothy W.; Johnson, Tarn C.; Genicot, Christophe; et al, Chemistry - A European Journal, 2017, 23(59), 14733-14737

3-氯-2-氰基吡啶(38180-46-0)相关文献

3-氯-2-氰基吡啶(38180-46-0)参考资料

Reaxys RN:
472034
Beilstein:
MFCD03788834
PubChem CID:

3-氯-2-氰基吡啶(38180-46-0) MSDS

基础信息

  Material Safety Data Sheet

Section 1. Identi?cation of the substance
    Product Name:      3-Chloro-2-cyanopyridine    
    Synonyms:

Section 2. Hazards identi?cation
    Harmful by inhalation, in contact with skin, and if swallowed.
    H311:        Toxic in contact with skin    
    H302:        Harmful if swallowed    
    H332:        Harmful if inhaled    
    H315:        Causes skin irritation    
    Causes serious eye irritation
    H319:
    H335:        May cause respiratory irritation    
    P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
    and easy to do – continue rinsing
    P309:        IF exposed or you feel unwell:    
    P310:        Immediately call a POISON CENTER or doctor/physician    

Section 3. Composition/information on ingredients.
    Ingredient name:        3-Chloro-2-cyanopyridine    
    CAS number:        38180-46-0    

Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing    
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate    
    ?ushing of the eyes by separating the eyelids with ?ngers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.    
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.    

Section 5. Fire ?ghting measures
    In the event of a ?re involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.

Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator    
    Hand precaution:        Wear suitable gloves/gauntlets    
    Skin protection:        Wear suitable protective clothing    
    Eye protection:        Wear suitable eye protection    
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.

Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly quali?ed    
    in the handling and use of potentially hazardous chemicals, who should take into account the ?re,
    health and chemical hazard data given on this sheet.
    Store in closed vessels.
    Storage:

Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

Section 9. Physical and chemical properties
    Appearance:        Not speci?ed    
    Boiling point:        No data    
    Melting point:        No data    
    Flash point:        No data    
    Density:        No data    
    Molecular formula: C6H3ClN2
    Molecular weight: 138.6

Section 10. Stability and reactivity
    Conditions to avoid: Heat, ?ames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen chloride.

Section 11. Toxicological information
    No data.

Section 12. Ecological information
    No data.

Section 13. Disposal consideration
    Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
    disposal authority, in accordance with national and regional regulations.

Section 14. Transportation information
    UN Number:        UN3439        Class: 6.1        Packing group: III    
    Proper shipping name: NITRILES, TOXIC, SOLID, N.O.S. (3-Chloro-2-cyanopyridine)

Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.


SECTION 16 - ADDITIONAL INFORMATION
N/A