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3-溴苯甲酸甲酯 | 618-89-3

中文名称
3-溴苯甲酸甲酯
中文别名
间溴苯甲酸甲酯;甲基3-溴苯甲酸酯
英文名称
methyl 3-bromobenzoate
英文别名
3-bromobenzoic acid methyl ester;methyl m-bromobenzoate;methyl 3-bromomethylbenzoate;(3-bromophenyl)acetic acid methyl ester
3-溴苯甲酸甲酯化学式
CAS
618-89-3
化学式
C8H7BrO2
mdl
MFCD00017777
分子量
215.046
InChiKey
KMFJVYMFCAIRAN-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:
    31-33 °C(lit.)
  • 沸点:
    127-128 °C15 mm Hg(lit.)
  • 密度:
    1.5313 (rough estimate)
  • 闪点:
    >230 °F
  • 保留指数:
    1340;1340
  • 稳定性/保质期:
    在常温常压下稳定,应避免光、明火及高温,同时也要避开氧化物。

计算性质

  • 辛醇/水分配系数(LogP):
    2.9
  • 重原子数:
    11
  • 可旋转键数:
    2
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.125
  • 拓扑面积:
    26.3
  • 氢给体数:
    0
  • 氢受体数:
    2

安全信息

  • TSCA:
    Yes
  • 危险品标志:
    Xi
  • 安全说明:
    S26,S37/39
  • 危险类别码:
    R36/37/38
  • WGK Germany:
    3
  • 海关编码:
    2916399090
  • 危险品运输编号:
    NONH for all modes of transport
  • 危险性防范说明:
    P261,P305+P351+P338
  • 危险性描述:
    H315,H319,H335
  • 储存条件:
    贮存: 将密器密封后,储存在密封的主要容器中,并放置在阴凉、干燥处。

SDS

SDS:d04e08761eb16b74935d7bcbda6eaf68
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Methyl 3-Bromobenzoate Revision number: 1
SAFETY DATA SHEET

Section 1. BASE INFORMATION
Product name: Methyl 3-Bromobenzoate

Revision number: 1

Section 2. HAZARDS IDENTIFICATION
Classification of the GHS
PHYSICAL HAZARDS Not classified
HEALTH HAZARDS Not classified
Not classified
ENVIRONMENTAL HAZARDS
GHS label elements
None
Pictograms or hazard symbols
Signal word No signal word
None
Hazard statement
Precautionary statements None

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Component(s): Methyl 3-Bromobenzoate
Percent: >99.0%(GC)
CAS Number: 618-89-3
Synonyms: 3-Bromobenzoic Acid Methyl Ester
Chemical Formula: C8H7BrO2

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.
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: Get medical advice/attention if you feel unwell. Rinse mouth.
A rescuer should wear personal protective equipment, such as rubber gloves and air-
Protection of first-aiders:
tight goggles.

Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, foam, water spray, carbon dioxide.
media:
Specific hazards: Take care as it may decompose upon combustion or in high temperatures to
generate poisonous fume.
Methyl 3-Bromobenzoate

Section 5. FIRE-FIGHTING MEASURES
Specific methods: 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
Use personal protective equipment. Keep people away from and upwind of spill/leak.
Personal precautions,
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
Handling
Handling is performed in a well ventilated place. Wear suitable protective equipment.
Technical measures:
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.
Storage
Storage conditions: Keep container tightly closed. Store in a cool and dark place.
Store away from incompatible materials such as oxidizing agents.
Packaging material: Law is followed.

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.
Eye protection: Safety glasses. A face-shield, if the situation requires.
Skin and body protection: Protective clothing. Protective boots, if the situation requires.

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Solid
Form: crystal
Color: White - Pale yellow
Odor: No data available
pH: No data available
Melting point/freezing point:30°C (Freezing point)
Boiling Point/Range: No data available
Flash Point: No data available
Explosive limits
Lower: No data available
Upper: No data available
Density: No data available
Solubility: No data available

Section 10. STABILITY AND REACTIVITY
Stability: Stable under proper conditions.
Reactivity: No special reactivity has been reported.
Incompartible materials: oxidizing agents
Methyl 3-Bromobenzoate

Section 10. STABILITY AND REACTIVITY
Hazardous Decomposition Carbon monoxide, Carbon dioxide, Hydrogen bromide
Products:

Section 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: No data available
Skin corrosion/irritation: No data available
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
IARC = No data available
NTP = No data available
Reproductive toxicity: No data available

Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
No data available
Fish:
Crustacea: No data available
No data available
Algae:
Persistence / degradability: No data available
No data available
Bioaccumulative
potential(BCF):
Mobillity in soil
log Pow: No data available
No data available
Soil adsorption (Koc):
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
Not Listed
UN-No:

Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26,
2002): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were
prescribed.
Methyl 3-Bromobenzoate


SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

化学性质: 这是一种淡黄色的结晶物质,熔点在31-34℃之间,沸点为139-140℃。

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

反应信息

  • 作为反应物:
    描述:
    3-溴苯甲酸甲酯氢化铝 作用下, 以 乙腈 为溶剂, 反应 18.0h, 以97%的产率得到间溴苯甲酸
    参考文献:
    名称:
    铝和碘对羧酸酯的裂解
    摘要:
    描述了一种在非水解条件下使羧酸酯脱保护的一锅法方法。在无水乙腈中,铝粉和碘的作用下,典型的羧酸烷基酯很容易解封为羧酸。切割内酯得到相应的ω-碘代烷基羧酸。乙酸芳基酯在相邻基团的参与下进行脱乙酰化。该方法能够在芳基酯存在下选择性裂解烷基羧酸酯。
    DOI:
    10.1021/acs.joc.1c00034
  • 作为产物:
    描述:
    间溴苯甲酸氯化亚砜硫酸 作用下, 反应 6.0h, 生成 3-溴苯甲酸甲酯
    参考文献:
    名称:
    作为 FtsZ 抑制剂的靛红衍生物的设计、合成和抗菌活性
    摘要:
    摘要 设计了七种靛红衍生物,并通过单晶X射线衍射、 1 H NMR、MS和元素分析对其化学结构进行了表征。结构稳定,然后是分子内和分子间 H 键,使这些分子成为分子识别中与单个分子内的自互补供体和受体单元的完美例子。评价这些化合物的抗微生物活性。已执行对接模拟以将化合物定位到 FtsZ 活性位点,以确定它们可能的结合模型。所有化合物均表现出较好的抗菌活性。有趣的是,化合物5c和5d对金黄色葡萄球菌表现出更好的抗菌活性,IC 50 值分别为0.03和0.05 μmol/mL。
    DOI:
    10.1016/j.molstruc.2016.03.036
  • 作为试剂:
    描述:
    参考文献:
    名称:
    WO2008/35239
    摘要:
    公开号:
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文献信息

  • Scope and selectivity in palladium-catalyzed directed C–H bond halogenation reactions
    作者:Dipannita Kalyani、Allison R. Dick、Waseem Q. Anani、Melanie S. Sanford
    DOI:10.1016/j.tet.2006.06.075
    日期:2006.12
    Palladium-catalyzed ligand directed C–H activation/halogenation reactions have been extensively explored. Both the nature of the directing group and the substitution pattern on the arene ring of the substrate lead to different reactivity profiles, and often different and complementary products, in the presence and absence of the catalyst.
    钯催化的配体定向的C–H活化/卤化反应已得到广泛研究。在存在和不存在催化剂的情况下,导向基团的性质和底物的芳环上的取代图案均导致不同的反应性分布,并且常常导致不同的和互补的产物。
  • [EN] PYRROLOTRIAZINONE DERIVATIVES AS PI3K INHIBITORS<br/>[FR] DÉRIVÉS DE PYRROLOTRIAZINONE EN TANT QU'INHIBITEURS DES PI3K
    申请人:ALMIRALL SA
    公开号:WO2014060432A1
    公开(公告)日:2014-04-24
    New pyrrolotriazinone derivatives having the chemical structure of formula (I), are disclosed; as well as process for their preparation, pharmaceutical compositions comprising them and their use in therapy as inhibitors of Phosphoinositide 3-Kinases (PI3Ks)
    新的吡咯三唑酮衍生物具有化学结构式(I),公开;以及它们的制备方法,包括它们的药物组合物和它们作为磷脂酰肌醇3-激酶(PI3Ks)抑制剂在治疗中的应用。
  • A new air-stable Si,S-chelating ligand for Ir-catalyzed directed <i>ortho</i> C–H borylation
    作者:Jiao Jiao、Wenzheng Nie、Peidong Song、Pengfei Li
    DOI:10.1039/d0ob02335c
    日期:——
    reaction with a broad substrate scope. This study provides the first example of using a sulfur-containing ligand in the catalytic C–H borylation process. It provides a rapid, efficient, and economical method for the preparation of organoboron compounds.
    已开发出一种新型的空气稳定的Si,S螯合配体,并用于具有广泛底物范围的铱催化的邻位C-H硼酸酯化反应中。这项研究提供了在催化C–H硼化过程中使用含硫配体的第一个例子。它提供了一种快速,有效和经济的有机硼化合物的制备方法。
  • Generation and Cross-Coupling of Organozinc Reagents in Flow
    作者:Ananda Herath、Valentina Molteni、Shifeng Pan、Jon Loren
    DOI:10.1021/acs.orglett.8b03156
    日期:2018.12.7
    formation of organozinc reagents and subsequent cross-coupling with aryl halides and activated carboxylic acids is reported. Formation of organozinc reagents is achieved by pumping organic halides, in the presence of ZnCl2 and LiCl, through an activated Mg-packed column under flow conditions. This method provides efficient in situ formation of aryl, primary, secondary, and tertiary alkyl organozinc reagents
    报道了一种通用的流动合成方法,用于原位形成有机锌试剂,然后与芳基卤化物和活化的羧酸进行交叉偶联。有机锌试剂的形成是通过在流动条件下将有机卤化物在ZnCl 2和LiCl的存在下泵送通过活化的Mg填充柱来实现的。该方法可有效地原位形成芳基,伯,仲和叔烷基有机锌试剂,随后将其在下游进行Negishi或脱羧Negishi交叉偶联反应的伸缩。所描述的方法提供了使用有机锌试剂获得各种C–C键的方法,这些试剂否则在商业上是不可用的,或者在传统的间歇反应条件下难以制备。
  • Copper-Mediated Reductive Amination of Aryl Halides with Trimethylsilyl Azide
    作者:Yasunari Monguchi、Toshihide Maejima、Shigeki Mori、Tomohiro Maegawa、Hironao Sajiki
    DOI:10.1002/chem.200903511
    日期:2010.7.5
    Look, no azide! Trimethylsilyl azide was reductively cross‐coupled with a variety of aryl halides in the presence of a copper species and amines, such as triethylamine or aminoethanol, to give the corresponding primary aryl amine in good yields without the formation of the expected aryl azide (see scheme).
    看,没有叠氮化物!在铜物质和胺(例如三乙胺或氨基乙醇)存在下,将三甲基硅烷基叠氮化物与各种芳基卤化物进行还原交联,以高收率得到相应的芳基伯胺,而不会形成预期的芳基叠氮化物(参见方案)。
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表征谱图

  • 氢谱
    1HNMR
  • 质谱
    MS
  • 碳谱
    13CNMR
  • 红外
    IR
  • 拉曼
    Raman
hnmr
mass
cnmr
ir
raman
  • 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

(βS)-β-氨基-4-(4-羟基苯氧基)-3,5-二碘苯甲丙醇 (S)-(-)-7'-〔4(S)-(苄基)恶唑-2-基]-7-二(3,5-二-叔丁基苯基)膦基-2,2',3,3'-四氢-1,1-螺二氢茚 (S)-盐酸沙丁胺醇 (S)-3-(叔丁基)-4-(2,6-二甲氧基苯基)-2,3-二氢苯并[d][1,3]氧磷杂环戊二烯 (S)-2,2'-双[双(3,5-三氟甲基苯基)膦基]-4,4',6,6'-四甲氧基联苯 (S)-1-[3,5-双(三氟甲基)苯基]-3-[1-(二甲基氨基)-3-甲基丁烷-2-基]硫脲 (R)富马酸托特罗定 (R)-(-)-盐酸尼古地平 (R)-(+)-7-双(3,5-二叔丁基苯基)膦基7''-[((6-甲基吡啶-2-基甲基)氨基]-2,2'',3,3''-四氢-1,1''-螺双茚满 (R)-3-(叔丁基)-4-(2,6-二苯氧基苯基)-2,3-二氢苯并[d][1,3]氧杂磷杂环戊烯 (R)-2-[((二苯基膦基)甲基]吡咯烷 (N-(4-甲氧基苯基)-N-甲基-3-(1-哌啶基)丙-2-烯酰胺) (5-溴-2-羟基苯基)-4-氯苯甲酮 (5-溴-2-氯苯基)(4-羟基苯基)甲酮 (5-氧代-3-苯基-2,5-二氢-1,2,3,4-oxatriazol-3-鎓) (4S,5R)-4-甲基-5-苯基-1,2,3-氧代噻唑烷-2,2-二氧化物-3-羧酸叔丁酯 (4-溴苯基)-[2-氟-4-[6-[甲基(丙-2-烯基)氨基]己氧基]苯基]甲酮 (4-丁氧基苯甲基)三苯基溴化磷 (3aR,8aR)-(-)-4,4,8,8-四(3,5-二甲基苯基)四氢-2,2-二甲基-6-苯基-1,3-二氧戊环[4,5-e]二恶唑磷 (2Z)-3-[[(4-氯苯基)氨基]-2-氰基丙烯酸乙酯 (2S,3S,5S)-5-(叔丁氧基甲酰氨基)-2-(N-5-噻唑基-甲氧羰基)氨基-1,6-二苯基-3-羟基己烷 (2S,2''S,3S,3''S)-3,3''-二叔丁基-4,4''-双(2,6-二甲氧基苯基)-2,2'',3,3''-四氢-2,2''-联苯并[d][1,3]氧杂磷杂戊环 (2S)-(-)-2-{[[[[3,5-双(氟代甲基)苯基]氨基]硫代甲基]氨基}-N-(二苯基甲基)-N,3,3-三甲基丁酰胺 (2S)-2-[[[[[[((1R,2R)-2-氨基环己基]氨基]硫代甲基]氨基]-N-(二苯甲基)-N,3,3-三甲基丁酰胺 (2-硝基苯基)磷酸三酰胺 (2,6-二氯苯基)乙酰氯 (2,3-二甲氧基-5-甲基苯基)硼酸 (1S,2S,3S,5S)-5-叠氮基-3-(苯基甲氧基)-2-[(苯基甲氧基)甲基]环戊醇 (1-(4-氟苯基)环丙基)甲胺盐酸盐 (1-(3-溴苯基)环丁基)甲胺盐酸盐 (1-(2-氯苯基)环丁基)甲胺盐酸盐 (1-(2-氟苯基)环丙基)甲胺盐酸盐 (-)-去甲基西布曲明 龙胆酸钠 龙胆酸叔丁酯 龙胆酸 龙胆紫 龙胆紫 齐达帕胺 齐诺康唑 齐洛呋胺 齐墩果-12-烯[2,3-c][1,2,5]恶二唑-28-酸苯甲酯 齐培丙醇 齐咪苯 齐仑太尔 黑染料 黄酮,5-氨基-6-羟基-(5CI) 黄酮,6-氨基-3-羟基-(6CI) 黄蜡,合成物 黄草灵钾盐