间溴苯甲腈 - CAS号 6952-59-6

物化性质

熔点：

38-40 °C(lit.)
沸点：

225 °C(lit.)
密度：

1.562
闪点：

>230 °F
溶解度：

水中的溶解度0.2克/升

计算性质

辛醇/水分配系数(LogP)：

1.8
重原子数：

9
可旋转键数：

0
环数：

1.0
sp3杂化的碳原子比例：

0.0
拓扑面积：

23.8
氢给体数：

0
氢受体数：

1

安全信息

危险等级：

6.1
危险品标志：

Xn
安全说明：

S26,S36,S36/37/39
危险类别码：

R20/21/22,R36/37/38
WGK Germany：

3
海关编码：

29269095
危险品运输编号：

3276
危险类别：

6.1
RTECS号：

DI2459500
包装等级：

III
危险性防范说明：

P261,P264,P270,P271,P280,P301+P312+P330,P302+P352+P312,P304+P340+P312,P305+P351+P338,P332+P313,P337+P313,P403+P233,P405,P501
危险性描述：

H302+H312+H332,H315,H319,H335
储存条件：

室温

SDS

SDS：64df8931bd91e1b61839509caf4350c6

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Name:	3-Bromobenzonitrile 99% Material Safety Data Sheet
Synonym:	m-Bromobenzonitrile
CAS:	6952-59-6

Section 1 - Chemical Product MSDS Name:3-Bromobenzonitrile 99% Material Safety Data Sheet
Synonym:m-Bromobenzonitrile

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
6952-59-6	3-Bromobenzonitrile	99	230-127-9

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May cause cardiac disturbances. May cause central nervous system depression.
Inhalation:
Causes respiratory tract irritation. May cause cardiac abnormalities. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Containers may explode when heated. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, or water spray.
For large fires, use dry chemical, carbon dioxide, alcohol-resistant foam, or water spray. Cool containers with flooding quantities of water until well after fire is out.

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits.
Exposure Limits CAS# 6952-59-6: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder and chunks
Color: white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 225 deg C @ 760 mmHg
Freezing/Melting Point: 38 - 40 deg C
Autoignition Temperature: Not applicable.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Insoluble.
Specific Gravity/Density:
Molecular Formula: C7H4BrN
Molecular Weight: 182.02

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents, strong bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 6952-59-6: DI2459500 LD50/LC50:
Not available.
Carcinogenicity:
3-Bromobenzonitrile - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: Nitriles, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: Nitriles, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 6952-59-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 6952-59-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6952-59-6 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

间溴苯甲腈主要用作有机砌块和医药中间体等。

在化学性质方面，其熔点为38-41℃，沸点为225℃。

上下游信息

上游原料

中文名称	英文名称	CAS号	化学式	分子量
3-溴甲基苯	3-bromotoluene	591-17-3	C₇H₇Br	171.037
3-溴苄氯	3-bromobenzyl chloride	932-77-4	C₇H₆BrCl	205.482
3-溴苯乙烯	3-bromostyrene	2039-86-3	C₈H₇Br	183.048
3-溴苄溴	meta-bromobenzyl bromide	823-78-9	C₇H₆Br₂	249.933
间溴苯甲醛	3-Bromobenzaldehyde	3132-99-8	C₇H₅BrO	185.02
3-溴苄胺	3-bromobenzylamine	10269-01-9	C₇H₈BrN	186.051
3-溴苯甲醇	(3-Bromophenyl)methanol	15852-73-0	C₇H₇BrO	187.036
1-溴-3-乙基苯	1-bromo-3-ethylbenzene	2725-82-8	C₈H₉Br	185.063
苯甲腈	benzonitrile	100-47-0	C₇H₅N	103.123

下游产品

中文名称	英文名称	CAS号	化学式	分子量
Benzonitrile,2,5-dibromo-\|\|\|2,5-二溴苯腈	2,5-dibromobenzonitrile	57381-41-6	C₇H₃Br₂N	260.916
2,3-二溴苯氰	2,3-dibromobenzonitrile	34362-24-8	C₇H₃Br₂N	260.916
5-溴-2-氯苯腈	5-bromo-2-chlorobenzonitrile	57381-44-9	C₇H₃BrClN	216.465
5-溴-2-碘苯甲腈	5-bromo-2-iodobenzonitrile	121554-10-7	C₇H₃BrIN	307.916
间溴苯甲醛	3-Bromobenzaldehyde	3132-99-8	C₇H₅BrO	185.02
3-溴苄胺	3-bromobenzylamine	10269-01-9	C₇H₈BrN	186.051
——	1-bromo-2-cyano-3-iodobenzene	450412-21-2	C₇H₃BrIN	307.916
3-溴-2-氯苯甲腈	3-bromo-2-chlorobenzonitrile	914250-82-1	C₇H₃BrClN	216.465
苯甲腈	benzonitrile	100-47-0	C₇H₅N	103.123

反应信息

作为反应物：

描述：

间溴苯甲腈在甲醇、 magnesium 作用下，以89%的产率得到苯甲腈

参考文献：

名称：

（杂）芳基卤化物在室温下用镁/甲醇进行脱卤

摘要：

发现甲醇中的镁是在温和条件下对（杂）芳基氯化物，溴化物和碘化物进行脱卤作用的有效且廉价的试剂。卤素/氢交换是在室温下进行的，并具有可耐受的官能团，例如酯，腈，醇和烯烃。

DOI：

10.1016/j.tetlet.2018.07.008
作为产物：

描述：

1-(叠氮甲基)-3-溴苯在 potassium phosphate monohydrate 、四丁基溴化铵作用下，以水为溶剂，反应 4.0h，以69%的产率得到间溴苯甲腈

参考文献：

名称：

A green and efficient access to aryl nitriles via an electrochemical anodic oxidation

摘要：

The nitrile functionality is a key building block in synthetic chemistry, and has wide applications in pharmaceuticals. However, traditional methodologies for the synthesis of nitriles are limited to harsh reaction conditions. Herein, we report a new and efficient access to aryl nitriles by an electrochemical synthesis. Compared with the conventional synthetic methods, this electrochemical synthesis is more environmentally friendly and easier to handle. (C) 2014 Zheng-Gen Zha and Zhi-Yong Wang. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

DOI：

10.1016/j.cclet.2014.04.024
作为试剂：

描述：

在间溴苯甲腈作用下，反应 4.0h，以238 mg的产率得到2,4-bis(3-bromophenyl)-5-(tert-butyldimethylsilyl)-6-((tert-butyldimethylsilyl)ethynyl)pyrimidine

参考文献：

名称：

Reactions of Zirconocene Butadiyne or Monoyne Complexes with Nitriles: Straightfoward Synthesis of Functionalized Pyrimidines

摘要：

DOI：

10.1021/om400880r

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文献信息

[EN] ANTHELMINTIC AGENTS AND THEIR USE<br/>[FR] AGENTS ANTHELMINTIQUES ET LEUR UTILISATION

申请人：INTERVET INT BV

公开号：WO2010115688A1

公开（公告）日：2010-10-14

This invention is directed to compounds and salts that are generally useful as anthelmintic agents or as intermediates in processes for making anthelmintic agents. This invention also is directed to processes for making the compounds and salts, pharmaceutical compositions and kits comprising the compounds and salts, uses of the compounds and salts to make medicaments, and treatments comprising the administration of the compounds and salts to animals in need of the treatments.

这项发明涉及一般用作驱虫剂或作为制备驱虫剂的中间体的化合物和盐。这项发明还涉及制备这些化合物和盐的方法，包括这些化合物和盐的药物组合物和试剂盒，使用这些化合物和盐制备药物，以及将这些化合物和盐用于需要治疗的动物的治疗方法。
[EN] METALLOENZYME INHIBITOR COMPOUNDS<br/>[FR] COMPOSÉS INHIBITEURS DE MÉTALLOENZYMES

申请人：VPS 3 INC

公开号：WO2018165520A1

公开（公告）日：2018-09-13

Provided are compounds having HDAC6 modulating activity, and methods of treating diseases, disorders or symptoms thereof mediated by HDAC6.

提供具有HDAC6调节活性的化合物，以及通过HDAC6介导的治疗疾病、疾病或症状的方法。
[EN] METHODS OF TREATMENT OF AMYLOIDOSIS USING ASPARTYL-PROTEASE INIHIBITORS<br/>[FR] PROCEDES DE TRAITEMENT D'AMYLOIDOSE UTILISANT DES INHIBITEURS DE PROTEASE ASPARTYLE

申请人：ELAN PHARM INC

公开号：WO2005070407A1

公开（公告）日：2005-08-04

The invention relates to acetyl 2-hydroxy-1,3-diaminospirocyclohexanes and derivatives thereof that are useful in treating diseases, disorders, and conditions associated with amyloidosis. Amyloidosis refers to a collection of diseases, disorders, and conditions associated with abnormal deposition of A-beta protein.

这项发明涉及乙酰2-羟基-1,3-二氨基螺环己烷及其衍生物，可用于治疗与淀粉样变性相关的疾病、疾病和症状。淀粉样变性是指与A-beta蛋白异常沉积相关的一系列疾病、疾病和症状。
Reaction of Diisobutylaluminum Borohydride, a Binary Hydride, with Selected Organic Compounds Containing Representative Functional Groups

作者：Gabriella Amberchan、Rachel A. Snelling、Enrique Moya、Madison Landi、Kyle Lutz、Roxanne Gatihi、Bakthan Singaram

DOI：10.1021/acs.joc.0c03062

日期：2021.5.7

from diisobutylaluminum hydride (DIBAL) and borane dimethyl sulfide (BMS) has shown great potential in reducing a variety of organic functional groups. This unique binary hydride, (iBu)2AlBH4, is readily synthesized, versatile, and simple to use. Aldehydes, ketones, esters, and epoxides are reduced very fast to the corresponding alcohols in essentially quantitative yields. This binary hydride can reduce

由氢化二异丁基铝（DIBAL）和硼烷二甲基硫醚（BMS）合成的二元氢化物二异丁基硼氢化铝[（i Bu）2 AlBH 4 ]在还原各种有机官能团方面显示出巨大潜力。这种独特的二元氢化物（i Bu）2 AlBH 4易于合成，通用且易于使用。醛，酮，酯和环氧化物以基本定量的收率非常快地还原为相应的醇。该二元氢化物可以在25°C下以有效方式将叔酰胺迅速还原为相应的胺。此外，腈以基本上定量的产率转化为相应的胺。这些反应在环境条件下发生，并在一个小时或更短的时间内完成。还原产物可通过简单的酸碱萃取而分离，无需使用柱色谱法。进一步的研究表明（i Bu）2 AlBH 4如一系列竞争反应所示，它具有成为选择性氢化物供体的潜力。讨论了（i Bu）2 AlBH 4，DIBAL和BMS之间的异同。
Pd(0)-Catalyzed Direct Inter- and Intramolecular C–H Functionalization of 4-Carboxyimidazoles

作者：Steven Frippiat、Christine Baudequin、Christophe Hoarau、Antoine Peresson、Thibaut Perse、Yvan Ramondenc、Cédric Schneider、Olivier Querolle、Patrick Angibaud、Virginie Poncelet、Lieven Meerpoel、Vincent Levacher、Laurent Bischoff

DOI：10.1055/s-0040-1708003

日期：2020.6

The palladium-catalyzed arylation and alkenylation of N-substituted methyl imidazole-4-carboxylates are described through inter- and intramolecular pathways. Both direct C2–H and C5–H arylation and alkenylation proceed under Pd(0)/Cu(I) cooperative catalysis and Pd(0) catalysis, respectively, in low-polarity 1,4-dioxane solvent. The methodology gives access to C2 (hetero)aryl or alkenyl imidazoles

通过分子间和分子内途径描述了钯催化的 N-取代甲基咪唑-4-羧酸酯的芳基化和烯基化。在低极性 1,4-二恶烷溶剂中，直接 C2-H 和 C5-H 芳基化和烯基化分别在 Pd(0)/Cu(I) 协同催化和 Pd(0) 催化下进行。该方法可以获得 C2（杂）芳基或烯基咪唑以及具有五至七元中间环的创新 C2-和 C5-芳基化的稠合咪唑三环。