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6-溴-2-苯并噁唑酮 | 19932-85-5

中文名称
6-溴-2-苯并噁唑酮
中文别名
6-溴-2(3H)-苯并噁唑酮;6-溴-苯并恶唑酮
英文名称
6-bromobenzo[d]oxazol-2(3H)-one
英文别名
6-bromo-3H-1,3-benzoxazol-2-one;6-bromo-1,3-benzoxazol-2(3H)-one;6-bromobenzoxazolone;6-bromo-2-benzoxazolinone
6-溴-2-苯并噁唑酮化学式
CAS
19932-85-5
化学式
C7H4BrNO2
mdl
MFCD00694727
分子量
214.018
InChiKey
DDNKJFBQMQOIKI-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:
    192-196 °C
  • 沸点:
    -2.6°C (rough estimate)
  • 密度:
    1.809
  • 溶解度:
    溶于甲醇

计算性质

  • 辛醇/水分配系数(LogP):
    1.9
  • 重原子数:
    11
  • 可旋转键数:
    0
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.0
  • 拓扑面积:
    38.3
  • 氢给体数:
    1
  • 氢受体数:
    2

安全信息

  • 危险等级:
    IRRITANT
  • 危险品标志:
    Xn
  • 安全说明:
    S26
  • 危险类别码:
    R22
  • RTECS号:
    DM4960000
  • 海关编码:
    2934999090
  • 危险性防范说明:
    P305+P351+P338
  • 危险性描述:
    H302,H319
  • 储存条件:
    库房应保持低温、干燥和良好的通风条件。

SDS

SDS:c84ea7e1a310ff0c4b61aaa23fe899e7
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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 6-Bromo-2-benzoxazolinone
CAS-No. : 19932-85-5
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances



Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Acute toxicity, Oral (Category 4)
Eye irritation (Category 2)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Harmful if swallowed. Irritating to eyes.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Warning
Hazard statement(s)
H302 Harmful if swallowed.
H319 Causes serious eye irritation.
Precautionary statement(s)
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R22 Harmful if swallowed.
R36 Irritating to eyes.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
Other hazards - none

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : 6-Bromo-2(3H)-benzoxazolone
Formula : C7H4BrNO2
Molecular Weight : 214,02 g/mol
Component Concentration
6-Bromo-2-benzoxazolinone
CAS-No. 19932-85-5 -

Section 4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Indication of any immediate medical attention and special treatment needed
no data available

Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, nitrogen oxides (NOx), Hydrogen bromide gas
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Moisture sensitive. Light sensitive. Handle and store under inert gas.
Specific end uses
no data available

Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 192 - 196 °C
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- log Pow: 2,43
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
LD50 Oral - rat - 1.000 mg/kg
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion Harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes Causes serious eye irritation.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Additional Information
RTECS: DM4960000

Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material. Dissolve or mix the material with a
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

Section 15. REGULATORY INFORMATION
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
no data available

Section 16. OTHER INFORMATION
Further information
Copyright 2012 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

制备方法与用途

类别:有毒物质

毒性分级:中毒

急性毒性:

  • 口服-大鼠 LD50: 1000 毫克/公斤
  • 口服-小鼠 LD50: 935 毫克/公斤

可燃性危险特性:热分解排出有毒的氮氧化物和化物气体

储运特性:库房低温、干燥通风

灭火剂:、干粉、二氧化碳、泡沫、沙土

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:
    6-溴-2-苯并噁唑酮sodium cyanidecopper(l) cyanide 作用下, 以 DMF (N,N-dimethyl-formamide) 为溶剂, 反应 8.0h, 以88.5%的产率得到2-oxo-2,3-dihydro-1,3-benzoxazole-6-carbonitrile
    参考文献:
    名称:
    Process for preparing certain phenyl urea compounds
    摘要:
    这项发明涉及使用Lewis酸通过胺对苯并氧咪唑酮进行环开启,制备某些苯基脲化合物的过程。
    公开号:
    US06372933B1
  • 作为产物:
    描述:
    参考文献:
    名称:
    Eckstein; Zukowski, Przemysl Chemiczny, 1958, vol. 37, p. 418,419
    摘要:
    DOI:
  • 作为试剂:
    描述:
    2-苯并唑啉酮N-溴代丁二酰亚胺(NBS)dichloromethane hydrate 、 title compound 、 6-溴-2-苯并噁唑酮 作用下, 以 乙腈 为溶剂, 反应 19.0h, 生成 6-溴-2-苯并噁唑酮
    参考文献:
    名称:
    Heterocyclic sulfonamide derivatives and their use for potentiating glutamate receptor function
    摘要:
    本发明提供了一些公式I的杂环磺酰胺衍生物:它们对于增强患者的谷氨酸受体功能很有用,因此对于治疗各种疾病,如精神和神经系统疾病非常有用。
    公开号:
    US20030220369A1
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文献信息

  • [EN] SUBSTITUTED N-HETEROCYCLIC CARBOXAMIDES AS ACID CERAMIDASE INHIBITORS AND THEIR USE AS MEDICAMENTS<br/>[FR] CARBOXAMIDES N-HÉTÉROCYCLIQUES SUBSTITUÉS UTILISÉS EN TANT QU'INHIBITEURS DE LA CÉRAMIDASE ACIDE ET LEUR UTILISATION EN TANT QUE MÉDICAMENTS
    申请人:BIAL BIOTECH INVEST INC
    公开号:WO2021055627A1
    公开(公告)日:2021-03-25
    The invention provides substituted N-heterocyclic carboxamides and related compounds, compositions containing such compounds, medical kits, and methods for using such compounds and compositions to treat a medical disorder, e.g., cancer, lysosomal storage disorder, neurodegenerative disorder, inflammatory disorder, in a patient.
    这项发明提供了替代的N-杂环羧酰胺和相关化合物,含有这些化合物的组合物,医疗工具包,以及使用这些化合物和组合物治疗患者的医疗疾病(例如癌症、溶酶体贮积症、神经退行性疾病、炎症性疾病)的方法。
  • IRAK DEGRADERS AND USES THEREOF
    申请人:Kymera Therapeutics, Inc.
    公开号:US20190192668A1
    公开(公告)日:2019-06-27
    The present invention provides compounds, compositions thereof, and methods of using the same.
    本发明提供了化合物、其组合物以及使用这些化合物的方法。
  • Heterocyclic sulfonamide derivatives
    申请人:——
    公开号:US20030225127A1
    公开(公告)日:2003-12-04
    The present invention provides certain heterocyclic sulfonamide derivatives of formula (I): useful for potentiating glutamate receptor function in a patient and therefore, useful for treating a wide variety of conditions, such as psychiatric and neurological disorders.
    本发明提供了公式(I)的某些杂环磺胺生物:用于增强患者的谷酸受体功能,因此,用于治疗各种疾病,如精神疾病和神经系统疾病。
  • Metal-Free Synthesis of 2-<i>N</i>,<i>N</i>-Dialkylaminobenzoxazoles Using Tertiary Amines as the Nitrogen Source
    作者:Mookda Pattarawarapan、Dolnapa Yamano、Nitaya Wiriya、Wong Phakhodee
    DOI:10.1021/acs.joc.9b00797
    日期:2019.5.17
    The unprecedented reaction of tertiary amines with 2(3H)-benzoxazolones has been investigated. In the presence of the Ph3P–I2 reagent system, the reaction of both acyclic and cyclic aliphatic tertiary amines led to the formation of 2-N,N-dialkylaminobenzoxazoles with the selective cleavage of an alkyl group. Especially, N-(2-iodoethyl)piperazinyl derivatives were rapidly produced in good yields when
    已研究了叔胺与2(3 H)-苯并恶唑酮的空前反应。在Ph 3 P–I 2试剂体系的存在下,无环和环状脂族叔胺的反应均导致2- N,N-二烷基苯并恶唑的形成,并选择性地裂解了烷基。特别地,当使用DABCO作为氮源时,N-(2-乙基)哌嗪基衍生物以高收率快速生产。仅在底物的亲核性超过胺的亲核性的情况下,苯并恶唑酮的竞争性自缩合才优先进行。31 P 11 H-NMR研究表明涉及芳氧基phosph中间体和/或可能的2-苯并恶唑,其激活苯并恶唑酮的C-2位朝亲核芳族取代。
  • N-acylsulfonamide apoptosis promoters
    申请人:——
    公开号:US20020055631A1
    公开(公告)日:2002-05-09
    N-Benzoyl arylsulfonamides having the formula 1 are BCL-Xl inhibitors and are useful for promoting apoptosis. Also disclosed are BCL-Xl inhibiting compositions and methods of promoting apoptosis in a mammal.
    N-苯甲酰芳基磺胺酰胺具有以下化学式,是BCL-Xl抑制剂,有助于促进细胞凋亡。还公开了BCL-Xl抑制组合物和在哺乳动物中促进细胞凋亡的方法。
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同类化合物

(N-{4-[(6-溴-2-氧代-1,3-苯并恶唑-3(2H)-基)磺酰基]苯基}乙酰胺) 钙离子载体A23187半镁盐 钙离子载体A23187半钙盐 萘并[2,3-d]噁唑-2,8(3H,5H)-二酮,6,7-二氢-5-甲基- 萘并[2,3-d]噁唑-2,5-二酮,3,6,7,8-四氢-3,8-二甲基- 荧光增白剂EBF 苯并恶唑胺 苯并恶唑的取代物 苯并恶唑甲磺酰氯 苯并恶唑基-2-甲酰基-S-乙基-异缩氨基硫脲 苯并恶唑-2-羧酸酰肼 苯并恶唑-2-磺酸 苯并恶唑-2-甲酸 苯并恶唑-2-甲磺酸钠 苯并恶唑-2-乙酸 苯并恶唑 苯并噁唑-5-甲酸 苯并噁唑-2-羧酸乙酯 苯并噁唑-2-甲醛 苯并噁唑,5,7-二(1,1-二甲基乙基)-2-乙烯基- 苯并噁唑,5,7-二(1,1-二甲基乙基)-2-乙基- 苯并噁唑,4,7-二氯-2-(氯甲基)- 苯并噁唑,2-叠氮- 苯并噁唑,2-(氯甲基)-4,7-二氟- 苯并[d]恶唑-7-甲酸甲酯 苯并[d]恶唑-5-硼酸频哪醇酯 苯并[d]噁唑-6-甲醛 苯并[d]噁唑-2-羧酸甲酯 苯并[d]噁唑-2-甲醇 苯并[D]恶唑-7-胺 苯并[D]噁唑-4-基氨基甲酸叔丁酯 苯并[D]噁唑-2-羧酸钾 苯并-13C6-噁唑 离子载体 碘化二氢2-[3-(5,6-二氯-1,3-二乙基-1,3--2H-苯并咪唑-2-亚基)丙-1-烯基]-3-乙基-5-苯基苯并噁唑正离子 硫代偏糖醛 甲酰胺,N-乙基-N-[6-[(3-甲酰基苯氧基)甲基]-2-苯并噁唑基]- 甲酰胺,N-[6-(溴甲基)-2-苯并噁唑基]-N-乙基- 甲基硫酸1-甲基-8-[(甲基氨基甲酰)氧代]喹啉正离子 甲基6-氨基-1,3-苯并恶唑-2-羧酸酯 甲基2-氨基-1,3-苯并恶唑-5-羧酸酯 甲基1,3-苯并恶唑-2-基乙酸酯 甲基-2-乙基-1,3-苯并唑-5-羧酸乙酯 甲基-1,3-苯并唑-5-羧酸乙酯 环戊二烯并[e][1,3]恶嗪-5,6-二胺 环戊二烯并[d][1,3]恶嗪-6,7-二胺 溴氯唑酮 溴化二氢2-[3-[1-[4-[(乙酰氨基)磺基基]丁基]-5,6-二氯-3-乙基-1,3--2H-苯并咪唑-2-亚基]丙-1-烯基]-3-乙基-5-苯基苯并噁唑正离子 氰基二硫代亚氨酸(6-氯-2-氧代-3(2H)-苯并恶唑基)甲基甲基酯 氰基-二硫代亚氨酸甲基(2-氧代-3(2H)-苯并恶唑基)甲基酯