89809-64-3 (5-氯-2-氰基吡啶,5-chloropyridine-2-carbonitrile)

快速询单

结构式：

5-氯-2-氰基吡啶MOL文件

CAS号：

89809-64-3

中文名称：

5-氯-2-氰基吡啶

英文名称：

5-chloropyridine-2-carbonitrile

安全信息：

分子式：

C₆H₃ClN₂

分子量：

138.554419755936

5-氯-2-氰基吡啶(89809-64-3)名称与标识符

名称

中文别名：

5-氯-2-氰基吡啶;2-氰基-5-氯吡啶;5-Chloro-2-cyanopyridine 5-氯-2-氰基吡啶;5-氯吡啶-2-甲腈;1,3-二甲基-5-溴-1H-吡唑;5-氯-2-吡啶甲腈;5-氯氰基吡啶;

英文别名：

5-Chloro-2-cyanopyridine;5-Chloropicolinonitrile;2-chloro-6-cyanopyridine;6-Cyano-3-chloropyridine;5-Chloro-2-pyridinecarbonitrile;5-chloropyridine-2-carbonitrile;3-Chloro-6-cyanopyridine;2-Pyridinecarbonitrile, 5-chloro-;2-Cyano-5-chloro pyridine;2-cyano-5-chloropyridine;PubChem2107;5-chloropicolinenitrile;KSC494E8L;AMPD00140;2-Pyridinecarbonitrile,5-chloro-;5-chloro-pyridine-2-carbonitrile;WTHODOKFSYPTKA-UHFFFAOYSA-N;5-chloranylpyrid;5-Chloro-2-pyridinecarbonitrile (ACI);EN300-100627;AKOS005255050;CS-W019579;DB-007004;SY007565;DTXSID90397072;AC-5432;89809-64-3;A843328;5-chloro-2-cyano pyridine;MFCD03788835;C3023;STL554412;RB1002;Q-101262;SCHEMBL69932;BBL100618;5-chloranylpyridine-2-carbonitrile;PS-3446;BCP22240;

标识符

MDL：

MFCD03788835

InChIKey：

WTHODOKFSYPTKA-UHFFFAOYSA-N

Inchi：

1S/C6H3ClN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H

SMILES：

N#CC1C=CC(Cl)=CN=1

5-氯-2-氰基吡啶(89809-64-3)物化性质

实验特性

LogP : 1.60668
PSA : 36.68000
折射率 : 1.565
沸点 : 110°C/3mmHg(lit.)
熔点 : 107.0 to 111.0 deg-C
闪点 : 98.5℃
颜色与性状 : 淡黄色结晶
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
拓扑分子极性表面积 : 36.7

5-氯-2-氰基吡啶(89809-64-3)安全信息

符号： GHS06
安全说明： 26-36
危险品标志： T Xi
危险品运输编号： UN 3439 6.1/PG III
危害声明：H301+H311+H331-H315-H319
警示性声明：P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
提示语：危险
储存条件： Store at room temperature
PackingGroup： III
危险类别码： 36/37/38
信号词： Warning
HazardClass： 6.1

5-氯-2-氰基吡啶(89809-64-3)海关数据

海关编码：

2933399090

海关数据：

中国海关编码：

2933399090

概述：

2933399090. 其他结构含非稠合吡啶环的化合物. 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

Summary：

2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

5-氯-2-氰基吡啶(89809-64-3)推荐厂家更多厂家(55)

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5-氯-2-氰基吡啶(89809-64-3)合成路线

合成路线：1 步

499796-72-4

_94%

89809-64-3

反应条件：

1.1 Reagents: Phosphorus sulfide (P2S5) , Ammonia Solvents: Methanol ; 35 - 40 °C; 12 h, rt

参考文献：

New promising methods of synthesis of pyridinecarbothioamides

Khromova, N. Yu.; Malekin, S. I.; Kutkin, A. V.; Kondrat'ev, V. B., Russian Journal of General Chemistry, 2015, 85(10), 2295-2298

合成路线：1 步

209526-98-7

_87%

89809-64-3

反应条件：

1.1 Reagents: Potassium carbonate , Sulfonyl fluoride Solvents: Dimethyl sulfoxide ; 12 h, rt
1.2 Reagents: Potassium carbonate , Hydroxyamine hydrochloride ; 30 - 60 min, rt
1.3 Reagents: Potassium carbonate , Sulfonyl fluoride ; 12 h, rt
1.4 Solvents: Water ; rt

参考文献：

A Transition-Metal-Free One-Pot Cascade Process for Transformation of Primary Alcohols (RCH2OH) to Nitriles (RCN) Mediated by SO2F2

Jiang, Ying; Sun, Bing; Fang, Wan-Yin; Qin, Hua-Li, European Journal of Organic Chemistry, 2019, 2019(20), 3190-3194

合成路线：1 步

244221-57-6

544-92-3

_70%

89809-64-3

反应条件：

1.1 Solvents: Pyridine ; 1.5 h, reflux

参考文献：

Discovery and Structure-Activity Relationship of 3-Aryl-5-aryl-1,2,4-oxadiazoles as a New Series of Apoptosis Inducers and Potential Anticancer Agents

Zhang, Han-Zhong; Kasibhatla, Shailaja; Kuemmerle, Jared; Kemnitzer, William; Ollis-Mason, Kristin; et al, Journal of Medicinal Chemistry, 2005, 48(16), 5215-5223

合成路线：1 步

1851-22-5

89809-64-3

38180-46-0

反应条件：

1.1 Reagents: Triethylamine , Trimethylsilyl cyanide Solvents: Acetonitrile

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

_43%

反应条件：

1.1 Reagents: Trifluoromethanesulfonic anhydride Solvents: Chloroform ; rt; 1 h, rt
1.2 3 h, 60 °C; < 60 °C
1.3 Reagents: 4-Methylmorpholine ; 17 h, 60 °C; 60 °C → rt
1.4 Reagents: Sodium bicarbonate Solvents: Water ; rt

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

5-氯-2-氰基吡啶(89809-64-3)上下游

2-氰基-5-氟吡啶氯丁二烯氰 N-甲基咪唑三氯甲烷

5-氯-2-氰基吡啶(89809-64-3)相关文献

1. Reactions of halogenomethanes in the vapour phase. Part 5. The reactions of imidazolines, anils, and 1-methylimidazole with chloroform at 550 °C, and a comparison with their liquid-phase reactions with trichloroacetate ion or hexachloroacetone and base
Reginald E. Busby,Mohammad A. Khan,Mohammad R. Khan,John Parrick,C. J. Granville Shaw J. Chem. Soc. Perkin Trans. 1 1980 1431

5-氯-2-氰基吡啶(89809-64-3)参考资料

Reaxys RN：

113764

Beilstein：

C154079

PubChem CID：

3833942

5-氯-2-氰基吡啶(89809-64-3) MSDS

基础信息

Material Safety Data Sheet

Section 1. Identi?cation of the substance
Product Name: 5-Chloro-2-cyanopyridine
Synonyms:

Section 2. Hazards identi?cation
Harmful by inhalation, in contact with skin, and if swallowed.

Section 3. Composition/information on ingredients.
Ingredient name: 5-Chloro-2-cyanopyridine
CAS number: 89809-64-3

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
    No data
    Melting point:
    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. (5-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