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N,N-二甲基-4-溴苯甲酰胺 | 18469-37-9

中文名称
N,N-二甲基-4-溴苯甲酰胺
中文别名
4-溴-N,N-二甲基苯酰胺
英文名称
4-bromo-N,N-dimethylbenzamide
英文别名
N,N-dimethyl-4-bromobenzamide;N,N-dimethyl-p-bromobenzamide;4-(N,N-dimethylaminocarbonyl)phenyl bromide
N,N-二甲基-4-溴苯甲酰胺化学式
CAS
18469-37-9
化学式
C9H10BrNO
mdl
MFCD00463696
分子量
228.088
InChiKey
BRRVYBRXLUEEJP-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 熔点:
    76-79 °C
  • 沸点:
    320.9±25.0 °C(Predicted)
  • 密度:
    1.417±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    1.7
  • 重原子数:
    12
  • 可旋转键数:
    1
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.222
  • 拓扑面积:
    20.3
  • 氢给体数:
    0
  • 氢受体数:
    1

安全信息

  • 危险等级:
    IRRITANT
  • 危险品标志:
    Xi
  • 海关编码:
    2924299090
  • WGK Germany:
    3
  • 危险性防范说明:
    P261,P305+P351+P338
  • 危险性描述:
    H315,H319,H335
  • 储存条件:
    | 室温 |

SDS

SDS:970a3a3738efa893cf6f9ace9e25f379
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Material Safety Data Sheet

Section 1. Identification of the substance
N,N-Dimethyl 4-bromobenzamide
Product Name:
Synonyms: 4-Bromo-N,N-dimethylbenzamide

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P302+P352: IF ON SKIN: Wash with soap and water
P321: Specific treatment (see on this label)
P405: Store locked up

Section 3. Composition/information on ingredients.
N,N-Dimethyl 4-bromobenzamide
Ingredient name:
CAS number: 18469-37-9

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

Section 5. Fire fighting measures
In the event of a fire 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 qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Storage: Store in closed vessels.

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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C9H10BrNO
Molecular weight: 228.1

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

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
Non-harzardous for air and ground transportation.

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

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
  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量
    • 1
    • 2

反应信息

  • 作为反应物:
    描述:
    N,N-二甲基-4-溴苯甲酰胺4,4'-二叔丁基苯并lithium 作用下, 以 四氢呋喃 为溶剂, 反应 1.0h, 以64%的产率得到联苯甲酰
    参考文献:
    名称:
    由羧酸有效合成N,N-二甲基酰胺和从N,N-二甲基酰胺合成1,2-二芳基-1,2-二酮的新途径。
    摘要:
    在1.25当量的亚硫酰氯存在下,将羧酸在DMF中于150℃加热,以良好的产率得到相应的N,N-二甲基酰胺。一锅法发生串联氯化和酰胺化反应。二羧酸需要延长反应时间才能以高收率生产双酰胺。在4,4'-二酯存在的情况下,在酰氯缩合条件下,一些苯甲酰胺被有效地转化为相应的1,2-二芳基-1,2-二酮(苯)。丁基丁基联苯(DBB)在THF中的溶液。超声波辐照有效地加速了反应,但这不是关键。然而,DBB的存在对反应是致命的。尽管到目前为止,已经报道了几种由苯甲酸合成苯甲醚的方法,但该方法是最方便,可重复性最高的方法之一。
    DOI:
    10.1016/j.tet.2010.09.037
  • 作为产物:
    参考文献:
    名称:
    通过酰胺-酰碘重路由的亲电 N-C(O) 活化对未活化叔酰胺进行高化学选择性转酰胺化
    摘要:
    使用等量的胺对未活化的叔酰胺进行具有挑战性的转酰胺化反应是通过协同酸/碘化物催化完成的。该方法提供了一种新的方法,通过反应性酰碘中间体重新引导未活化和未反应性N,N-二烷基酰胺的反应性,代表了一种强大的未活化酰胺键的新活化模式。
    DOI:
    10.1002/anie.202202794
  • 作为试剂:
    描述:
    2,2'-联吡啶 、 palladium(II) trifluoroacetate 、 2-苯基-2-丙醇二氧化碳N,N-二甲基-4-溴苯甲酰胺caesium carbonatelithium tert-butoxide 作用下, 以 N,N-二甲基甲酰胺 为溶剂, 140.0 ℃ 、101.33 kPa 条件下, 反应 0.33h, 生成
    参考文献:
    名称:
    Catalytic Lactonization of Unactivated Aryl C–H Bonds with CO2: Experimental and Computational Investigation
    摘要:
    The first catalytic lactonization of unactivated aryl C-H bonds with CO2 to afford important phthalides is reported. Notably, this method features high selectivity, excellent functional group tolerance, smooth scalability, and facile product diversification. DFT calculations reveal that a novel insertion of two CO2 into the O-Pd bond of a palladacycle might be the key step, providing great potential and a different perspective for carbonylation with CO2.
    DOI:
    10.1021/acs.orglett.8b01363
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文献信息

  • New Synthesis of Aryl and Heteroaryl N-Acylureas via Microwave-Assisted Palladium-Catalysed Carbonylation
    作者:David Liptrot、Lilian Alcaraz、Bryan Roberts
    DOI:10.1002/adsc.201000395
    日期:2010.9.10
    practical synthesis of aryl and heteroaryl N‐acylureas has been developed via palladium‐catalysed carbonylation of aryl or heteroaryl halides in the presence of urea nucleophiles. A range of reactions illustrating the wide scope of this reaction was carried out under microwave irradiation, using either carbon monoxide gas in a vessel equipped with a gas inlet adapter, or molybdenum hexacarbonyl as the
    亲核试剂的存在下,通过催化的芳基或杂芳基卤化物的羰基化反应,已开发出一种新的实用的芳基和杂芳基N-酰基合成方法。说明反应的广泛范围的一系列反应是在微波辐射下进行的,使用一氧化碳气体在装有进气口适配器的容器中,或六羰基钼作为标准微波小瓶中的一氧化碳源。反应以良好至优异的产率进行。为了说明该方法的有效性,报告了重要杀虫剂氟苯隆的一步合成方法。
  • Remarkably high catalyst efficiency of a disilaruthenacyclic complex for hydrosilane reduction of carbonyl compounds
    作者:Atsushi Tahara、Yusuke Sunada、Takashi Takeshita、Ryoko Inoue、Hideo Nagashima
    DOI:10.1039/c8cc04780d
    日期:——
    A disilaruthenacyclic complex (1) showed extremely high catalytic activity for hydrosilane reduction of aldehydes and ketones to silyl ethers and secondary and tertiary amides to the corresponding amines. An σ-CAM mechanism was proposed to explain the activity.
    硅烷基环配合物(1)对醛和酮的氢硅烷还原为甲硅烷基醚,仲和叔酰胺为相应的胺显示出极高的催化活性。提出了一种σ-CAM机制来解释该活性。
  • [EN] 2,3-DISUBSTITUTED 1 -ACYL-4-AMINO-1,2,3,4-TETRAHYDROQUINOLINE DERIVATIVES AND THEIR USE AS BROMODOMAIN INHIBITORS<br/>[FR] DÉRIVÉS 2,3-DISUBSTITUÉS DE 1-ACYL-4-AMINO-1,2,3,4-TÉTRAHYDROQUINOLÉINE ET LEUR UTILISATION COMME INHIBITEURS DE BROMODOMAINES
    申请人:GLAXOSMITHKLINE IP NO 2 LTD
    公开号:WO2014140076A1
    公开(公告)日:2014-09-18
    The present invention relates to novel compounds of formula (I), wherein R1 is C1-4alkyl; R2 is C1-4alkyl, C3-7cycloalkyl, -CH2CF3, -CH2OCH3 or heterocyclyl; R3 is C1-4alkyl, -CH2F, -CH2OH or -CH2O(O)CH3; R4 when present is as defined in claim 1; R5 when present is H, halo, hydroxy or C1-6alkoxy; A is -NH-, -O-, -S-, -SO-, -SO2-, -N(C1-4alkyl)- or -NC(O)(CH3)-; V is phenyl, heteroaromatic or pyridone any of which may be optionally substituted by 1, 2 or 3 substituents; W is CH or N; X is C or N; Y is C or N; and Z is CH or N; subject to the proviso that no more than 2 of W, X, Y and Z are N, pharmaceutical compositions containing such compounds and to their use as bromodomain inhibitors.
    本发明涉及式(I)的新化合物,其中R1为C1-4烷基;R2为C1-4烷基、C3-7环烷基、-CH2CF3、- 或杂环烷基;R3为C1-4烷基、-CH2F、- H或-CH2O(O)CH3;R4存在时如权利要求1所定义;R5存在时为H、卤素、羟基或C1-6烷氧基;A为-NH-、-O-、-S-、-SO-、-SO2-、-N(C1-4烷基)-或-NC(O)( )-;V为苯基、杂芳基或吡啶酮,其中任何一个可以选择性地被1、2或3个取代基取代;W为CH或N;X为C或N;Y为C或N;Z为CH或N;但W、X、Y和Z中不超过2个为N,含有这种化合物的药物组合物以及它们作为结构域抑制剂的用途。
  • [EN] AMINOPYRIDINE DERIVATIVES AS PHOSPHATIDYLINOSITOL PHOSPHATE KINASE INHIBITORS<br/>[FR] DÉRIVÉS D'AMINOPYRIDINE UTILISÉS EN TANT QU'INHIBITEURS DE LA PHOSPHATIDYLINOSITOL PHOSPHATE KINASE
    申请人:PETRA PHARMA CORP
    公开号:WO2019126731A1
    公开(公告)日:2019-06-27
    The invention relates to inhibitors of PI5P4K inhibitors useful in the treatment of cancers, neurodegenerative diseases, inflammatory disorders, and metabolic diseases, having the Formula: (I) where A, B, R1, X1, X2, and W are described herein.
    这项发明涉及PI5P4K抑制剂,用于治疗癌症、神经退行性疾病、炎症性疾病和代谢性疾病,其化学式为:(I),其中A、B、R1、X1、X2和W如本文所述。
  • Ni-Catalyzed Reductive Cyanation of Aryl Halides and Phenol Derivatives via Transnitrilation
    作者:L. Reginald Mills、Joshua M. Graham、Purvish Patel、Sophie A. L. Rousseaux
    DOI:10.1021/jacs.9b11208
    日期:2019.12.11
    reductive coupling for the synthesis of benzonitriles from aryl (pseudo)halides and an electrophilic cyanating reagent, 2-methyl-2-phenyl malononitrile (MPMN). MPMN is a bench-stable, carbon-bound electrophilic CN reagent that does not release cyanide under the reaction conditions. A variety of medicinally relevant benzonitriles can be made in good yields. Addition of NaBr to the reaction mixture allows for
    在此,我们报告了一种 Ni 催化的还原偶联,用于从芳基(伪)卤化物和亲电化试剂 2-甲基-2-苯基丙二腈 (MPMN) 合成苯甲腈。MPMN 是一种工作台稳定的碳键合亲电子 CN 试剂,在反应条件下不会释放化物。可以以良好的收率制备多种与药用相关的苯甲腈。将 NaBr 添加到反应混合物中可以使用更具挑战性的芳基亲电试剂,例如芳基化物、甲苯磺酸盐和三氟甲磺酸盐。机理研究表明,溴化钠在促进这些底物的氧化加成方面发挥作用。
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表征谱图

  • 氢谱
    1HNMR
  • 质谱
    MS
  • 碳谱
    13CNMR
  • 红外
    IR
  • 拉曼
    Raman
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cnmr
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  • 峰位数据
  • 峰位匹配
  • 表征信息
Shift(ppm)
Intensity
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Assign
Shift(ppm)
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测试频率
样品用量
溶剂
溶剂用量
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同类化合物

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