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3-二氟甲基溴苯 | 29848-59-7

中文名称
3-二氟甲基溴苯
中文别名
间溴二氟甲苯;间二氟甲基溴苯;1-溴-3-(二氟甲基)苯
英文名称
1-bromo-3-difluoromethyl-benzene
英文别名
3-(difluoromethyl)bromobenzene;1-Bromo-3-(difluoromethyl)benzene
3-二氟甲基溴苯化学式
CAS
29848-59-7
化学式
C7H5BrF2
mdl
——
分子量
207.018
InChiKey
UJHIUQWUSQZMOL-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

  • 沸点:
    197.7±30.0 °C(Predicted)
  • 密度:
    1.549±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    3.2
  • 重原子数:
    10
  • 可旋转键数:
    1
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.14
  • 拓扑面积:
    0
  • 氢给体数:
    0
  • 氢受体数:
    2

安全信息

  • 危险等级:
    IRRITANT
  • 危险性防范说明:
    P261,P305+P351+P338
  • 危险性描述:
    H315,H319,H335

SDS

SDS:7a6676cc0d305c9a1a8c0a7b957afc68
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Material Safety Data Sheet

Section 1. Identification of the substance
Product Name: 1-Bromo-3-(difluoromethyl)benzene
Synonyms:

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

Section 3. Composition/information on ingredients.
Ingredient name: 1-Bromo-3-(difluoromethyl)benzene
CAS number: 29848-59-7

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
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.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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.
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 specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C7H5BrF2
Molecular weight: 207.0

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

反应信息

  • 作为反应物:
    描述:
    3-二氟甲基溴苯N-溴代丁二酰亚胺(NBS) 作用下, 以 四氯化碳 为溶剂, 以39%的产率得到1-bromo-3-[bromo(difluoro)methyl]benzene
    参考文献:
    名称:
    用 18F-氟化物对 Aryl-CF3 和 Aryl-CHF2 进行银介导的 18F 标记
    摘要:
    我们报告了应用银介导的卤素交换与 [18F] 氟化物从芳基CF2Br 和芳基CHFCl 前体合成[18F]芳基CF3 和[18F]芳基CHF2 衍生物。在没有 Ag(I)OTf 的情况下,这两类底物在室温下都不会发生反应;该结果证明了银 (I) 作为一种在非常温和的条件下诱导 18F 掺入的手段的有益作用。
    DOI:
    10.1055/s-0035-1560592
  • 作为产物:
    描述:
    间溴苯甲醛 在 sulfur tetrafluoride 、 三乙胺 作用下, 以 乙酸乙酯 为溶剂, 以68%的产率得到3-二氟甲基溴苯
    参考文献:
    名称:
    四氟化硫 (SF4) 作为连续流动模式有机合成的脱氧氟化试剂
    摘要:
    我们报告了使用四氟化硫(SF 4 )作为试剂在连续流动模式下制备有机氟化合物的脱氧氟化方案的开发。该方法使用温和的条件,不使用 HF,从而提高了安全性。该方法已成功地将各种醇、醛和羧酸转化为其相应的氟化化合物。该方案的优点包括保护基团的耐受性、高对映选择性控制以及易于纳入在线反应监测。
    DOI:
    10.1021/acs.oprd.3c00422
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文献信息

  • Substituted imidazol-pyridazine derivatives
    申请人:——
    公开号:US20030229096A1
    公开(公告)日:2003-12-11
    The present invention relates to compounds of formula 1 wherein A is an unsubstituted or substituted cyclic group; and R is hydrogen or lower alkyl; or a pharmaceutically acceptable acid addition salt thereof. These compounds are NMDA NR-2B receptor subtype specific blockers and are useful in the treatment of neurodegeneration, depression and pain.
    本发明涉及以下式的化合物 1 其中A是未取代或取代的环状基团;以及 R是氢或较低的烷基; 或其药学上可接受的酸盐。这些化合物是NMDA NR-2B受体亚型特异性阻断剂,对于治疗神经退行性疾病、抑郁症和疼痛具有用处。
  • [EN] CERAMIDE GALACTOSYLTRANSFERASE INHIBITORS FOR THE TREATMENT OF DISEASE<br/>[FR] INHIBITEURS DE LA CÉRAMIDE GALACTOSYLTRANSFÉRASE POUR LE TRAITEMENT DE MALADIES
    申请人:BIOMARIN PHARM INC
    公开号:WO2017214505A1
    公开(公告)日:2017-12-14
    Described herein are compounds, methods of making such compounds, pharmaceutical compositions and medicaments containing such compounds, and methods of using such compounds to treat or prevent diseases or disorders associated with the enzyme ceramide galactosyltransferase (CGT), such as, for example, lysosomal storage diseases. Examples of lysosomal storage diseases include, for example, Krabbe disease and Metachromatic Leukodystrophy.
    本文描述了化合物、制备这种化合物的方法、含有这种化合物的药物组合物和药物、以及使用这种化合物治疗或预防与酶神经鞘糖脂转移酶(CGT)相关的疾病或紊乱的方法,例如溶酶体贮积症。溶酶体贮积症的例子包括 Krabbe 病和白质变性白血病。
  • SUBSTITUTED 2-ACETAMIDO-5-ARYL-1,2,4-TRIAZOLONES AND USE THEREOF
    申请人:Brüggemeier Ulf
    公开号:US20100261771A1
    公开(公告)日:2010-10-14
    The present application relates to new, substituted 2-acetamido-5-aryl-1,2,4-triazolones, to processes for preparing them, to their use alone or in combinations for the treatment and/or prevention of diseases and also to their use for the production of medicaments for the treatment and/or prevention of diseases, more particularly for the treatment and/or prevention of cardiovascular disorders.
    本申请涉及新的、取代的2-乙酰胺基-5-芳基-1,2,4-三唑酮,以及制备它们的方法,它们单独或组合用于治疗和/或预防疾病,以及它们用于生产用于治疗和/或预防疾病的药物,更具体地用于治疗和/或预防心血管疾病。
  • [EN] 5-MEMBERED HETEROARYLAMINOSULFONAMIDES FOR TREATING CONDITIONS MEDIATED BY DEFICIENT CFTR ACTIVITY<br/>[FR] HÉTÉROARYLAMINOSULFONAMIDES À 5 CHAÎNONS POUR LE TRAITEMENT D'ÉTATS À MÉDIATION PAR UNE ACTIVITÉ CFTR DÉFICIENTE
    申请人:GENZYME CORP
    公开号:WO2021097057A1
    公开(公告)日:2021-05-20
    The invention relates to heteroaryl compounds, pharmaceutically acceptable salts thereof, and pharmaceutical preparations thereof. Also described herein are compositions and the use of such compounds in methods of treating diseases and conditions mediated by deficient CFTR activity, in particular cystic fibrosis.
    这项发明涉及杂环芳基化合物,其药用盐以及药物制剂。本文还描述了这些化合物的组成以及在治疗由CFTR活性不足介导的疾病和病况的方法中的使用,特别是囊性纤维化。
  • Multitargeted Compounds Derived from (2,5-Dioxopyrrolidin-1-yl)(phenyl)-Acetamides as Candidates for Effective Anticonvulsant and Antinociceptive Agents
    作者:Michał Abram、Anna Rapacz、Szczepan Mogilski、Gniewomir Latacz、Annamaria Lubelska、Rafał M. Kamiński、Krzysztof Kamiński
    DOI:10.1021/acschemneuro.0c00257
    日期:2020.7.1
    pyrrolidine-2,5-dione derivatives with potent anticonvulsant and antinociceptive properties. These hybrid compounds demonstrated broad-spectrum protective activity in a range of mouse models, such as the maximal electroshock (MES) test, the pentylenetetrazole-induced seizures (scPTZ), and the 6 Hz (32 mA) seizures. Compound 22 showed the most potent anticonvulsant activity (ED50 MES = 23.7 mg/kg, ED50 6
    我们开发了一组重点集中的原始杂种吡咯烷-2,5-二酮衍生物,具有强大的抗惊厥和抗伤害感受特性。这些杂合化合物在一系列小鼠模型中表现出广谱的保护活性,例如最大电击(MES)测试,戊烯四唑诱导的癫痫发作(sc PTZ)和6 Hz(32 mA)癫痫发作。化合物22显示出最有效的抗惊厥活性(ED 50 MES = 23.7 mg / kg,ED 50 6 Hz(32 mA)= 22.4 mg / kg,ED 50 sc PTZ = 59.4 mg / kg)。此外,有22种药物在福尔马林引起的强直性疼痛中显示出强效功效。这些体内活性的22可能是由几个靶标介导的,并且可能是由于抑制中央钠/钙电流和瞬时受体电位香草酸1(TRPV1)受体拮抗作用所致。最后,先导化合物22在体外测定中显示出类药物的吸收,分布,代谢,排泄,毒性(ADME-Tox)特性,使其成为癫痫和神经性疼痛指征进一步发展的潜在候选者。
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