3-溴-4-甲氧基苯磺酰氯 | 23094-96-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-溴-4-甲氧基苯磺酰氯
• 中文别名: 3-溴-4-甲氧基苯磺酸氯
• 英文名称: 3-bromo-4-methoxybenzenesulfonyl chloride
• CAS: 23094-96-4
• 化学式: C₇H₆BrClO₃S
• mdl: MFCD03989643
• 分子量: 285.546
• InChiKey: LTVLATJRJIBHDR-UHFFFAOYSA-N

物化性质

• 熔点：
  83-88°C
• 沸点：
  366.0±27.0 °C(Predicted)
• 密度：
  1.717±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  51.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险等级：
  8
• 危险品运输编号：
  UN 3261 8 / PGII
• 海关编码：
  2909309090
• WGK Germany：
  3
• 危险标志：
  GHS05,GHS07
• 危险性描述：
  H302,H314
• 危险性防范说明：
  P280,P305 + P351 + P338,P310
• 包装等级：
  II
• 危险类别：
  8
• 储存条件：
  2-8°C

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 3-Bromo-4-methoxybenzenesulfonyl chloride
CAS-No. : 23094-96-4
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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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)
Skin corrosion (Category 1B)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Causes burns. May cause sensitization by skin contact.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Danger
Hazard statement(s)
H302 Harmful if swallowed.
H314 Causes severe skin burns and eye damage.
Precautionary statement(s)
P280 Wear protective gloves/ protective clothing/ eye protection/ face
protection.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
P310 Immediately call a POISON CENTER or doctor/ physician.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R22 Harmful if swallowed.
R34 Causes burns.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S36/37/39 Wear suitable protective clothing, gloves and eye/face protection.
S45 In case of accident or if you feel unwell, seek medical advice immediately
(show the label where possible).
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C7H6BrClO3S
Molecular Weight : 285,54 g/mol

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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
Take off contaminated clothing and shoes immediately. 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
Do NOT induce vomiting. 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

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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
no data available
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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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. Evacuate personnel to safe areas. 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.

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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.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Reacts violently with water. Store under inert gas.
Specific end uses
no data available

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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
Face shield and safety glasses 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
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N100 (US) or type P3 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
respirators and components tested and approved under appropriate government standards such
as NIOSH (US) or CEN (EU).

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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: 83 - 88 °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- no data available
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

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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
Strong oxidizing agents, Bases
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
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. Material is extremely destructive to the tissue of
the mucous membranes and upper respiratory tract.
Ingestion Harmful if swallowed. Causes burns.
Skin May be harmful if absorbed through skin. Causes skin burns.
Eyes Causes eye burns.
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: Not available

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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

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. 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.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: 3261 IMDG: 3261 IATA: 3261
UN proper shipping name
ADR/RID: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. (3-Bromo-4-methoxybenzenesulfonyl
chloride)
IMDG: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. (3-Bromo-4-methoxybenzenesulfonyl
chloride)
IATA: Corrosive solid, acidic, organic, n.o.s. (3-Bromo-4-methoxybenzenesulfonyl chloride)
Transport hazard class(es)
ADR/RID: 8 IMDG: 8 IATA: 8
Packaging group
ADR/RID: II IMDG: II IATA: II
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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SECTION 15 - REGULATORY INFORMATION
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

上下游信息

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	3-bromo-4-methoxybenzenesulfonamide	23095-03-6	C7H8BrNO3S	266.115
  2-溴-1-甲氧基-4-(甲磺酰基)苯	2-bromo-1-methoxy-4-(methylsulfonyl)benzene	20951-42-2	C8H9BrO3S	265.128
  3-溴-4-甲氧基-N-甲基苯磺酰胺	3-bromo-4-methoxy-N-methylbenzenesulfonamide	358665-54-0	C8H10BrNO3S	280.142
  ——	2-bromo-4-ethylsulfonyl-1-methoxybenzene	20951-10-4	C9H11BrO3S	279.155
  ——	3-Brom-4-methoxy-benzolsulfonsaeurehydrazid	23094-97-5	C7H9BrN2O3S	281.13
  3-溴-4-甲氧基-N,N-二甲基苯磺酰胺	3-bromo-4-methoxy-N,N-dimethylbenzenesulfonamide	358665-70-0	C9H12BrNO3S	294.169
  ——	3-Brom-4-methoxy-benzolsulfonsaeureazid	23095-04-7	C7H6BrN3O3S	292.113
  ——	3-bromo-N-tert-butyl-4-methoxybenzenesulfonamide	358665-60-8	C11H16BrNO3S	322.223

反应信息

• 作为反应物：
  描述：

  3-溴-4-甲氧基苯磺酰氯 在 盐酸 、 铜 、 potassium carbonate 、 溶剂黄146 、 三氟乙酸 、 sodium nitrite 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 水 、 乙腈 为溶剂， 生成 N1-(3-chloro-2-methylphenyl)-4-hydroxy-N3-phenylbenzene-1,3-disulfonamide
  参考文献：
  名称：

  WO2008/129288

  摘要：

  公开号：
• 作为产物：
  描述：

  2-溴苯甲醚 在 氯磺酸 作用下， 生成 3-溴-4-甲氧基苯磺酰氯
  参考文献：
  名称：

  磺酰肼和相关化合物。第十一部分。一些取代的芳基醚磺酰肼

  摘要：

  为了寻找新的害虫防治剂，制备了以下苯磺酰肼：5-氯-2-甲氧基-，3-氯-4-甲氧基-，2-氯-4-甲氧基，3-溴-4-甲氧基- ，5-溴-2-甲氧基-，2-溴-4-甲氧基-，4-甲氧基-3-硝基-，3,4-二甲氧基-，2,5-二甲氧基-，2,4-二甲氧基-，3乙酰氨基-4-甲氧基，和5-乙酰氨基-2-甲氧基- ，另外，4- ñ -sulhonylhydrazinophenylacetic酸，和4- ñ -磺酰基肼基-2-甲氧基苯氧基乙酸已经制备。酰肼已被转化为许多衍生物（例如，酰肼，叠氮化物）。

  DOI：

  10.1039/j39690001341

文献信息

• [EN] 2-'5-(5-CARBAMIMIDOYL-1H-HETEROARYL)-6-HYDROXYBIPHENYL-3-YL!- CARBOXYLIC ACID DERIVATIVES AS FACTOR VIIA INHIBITORS<br/>[FR] DERIVES D'ACIDE 2[-5-(5-CARBAMIMIDOYL-1H-HETEROARYL)-6-HYDROXYBIPHENYL-3-YL] CARBOXYLIQUE COMME INHIBITEURS DU FACTEUR VIIA
  申请人：AXYS PHARM INC

  公开号：WO2004062661A1

  公开（公告）日：2004-07-29

  The present invention relates to novel inhibitors of Factors VIIa, IXa, Xa, XIa, in particular Factor VIIa, pharmaceutical compositions comprising these inhibitors, and methods for using these inhibitors for treating or preventing thromboembolic disorders. Processes for preparing these inhibitors are also disclosed.

  本发明涉及新型因子VIIa、IXa、Xa、XIa的抑制剂，特别是因子VIIa，包括这些抑制剂的药物组合物，以及使用这些抑制剂治疗或预防血栓栓塞性疾病的方法。还公开了制备这些抑制剂的方法。
• INDANE DERIVATIVES FOR USE IN THE TREATMENT OF BACTERIAL INFECTION
  申请人：Antabio SAS

  公开号：EP3628672A1

  公开（公告）日：2020-04-01

  The invention relates to a compound which is an indane according to Formula (I), or a pharmaceutically acceptable salt thereof, wherein R1, R2, R3, R4, R5, R6, L, M, Ⓐ, n, p, and q are as defined herein. The compounds are useful in the treatment of antibacterial infection either as stand alone antibiotics, or in combination with further antibiotics.

  该发明涉及一种化合物，其为根据式（I）的茚烷，或其药学上可接受的盐，其中R1、R2、R3、R4、R5、R6、L、M、Ⓐ、n、p和q如本文所定义。这些化合物在抗菌感染的治疗中非常有用，可以作为独立抗生素使用，也可以与其他抗生素联合使用。
• Synthesis and biological characterization of 3-(imidazol-1-ylmethyl)piperidine sulfonamides as aromatase inhibitors
  作者：Mauro Di Matteo、Alessandra Ammazzalorso、Federico Andreoli、Irene Caffa、Barbara De Filippis、Marialuigia Fantacuzzi、Letizia Giampietro、Cristina Maccallini、Alessio Nencioni、Marco Daniele Parenti、Debora Soncini、Alberto Del Rio、Rosa Amoroso

  DOI：10.1016/j.bmcl.2016.04.078

  日期：2016.7

  receptor positive breast cancer in post-menopausal women are aromatase inhibitors. In order to develop new aromatase inhibitors, we designed and synthesized new imidazolylmethylpiperidine sulfonamides using the structure of the previously identified aromatase inhibitor SYN 20028567 as starting lead. By this approach, three new aromatase inhibitors with IC50 values that are similar to that of letrozole and

  绝经后妇女最常使用的激素受体阳性乳腺癌治疗方法是芳香化酶抑制剂。为了开发新的芳香酶抑制剂，我们使用先前鉴定的芳香酶抑制剂SYN 20028567的结构作为起始铅，设计并合成了新的咪唑基甲基哌啶磺酰胺。通过这种方法，鉴定了三种新的芳香酶抑制剂，其IC50值与来曲唑和SYN 20028567相似。
• Amidoxime prodrugs convert to potent cell-active multimodal inhibitors of the dengue virus protease
  作者：Crystall Swarbrick、Vasiliki Zogali、Kitti Wing Ki Chan、Dimitrios Kiousis、Chin Piaw Gwee、Sai Wang、Julien Lescar、Dahai Luo、Mark von Itzstein、Minos-Timotheos Matsoukas、George Panagiotakopoulos、Subhash G. Vasudevan、Gerasimos Rassias

  DOI：10.1016/j.ejmech.2021.113695

  日期：2021.11

  The flavivirus genus of the Flaviviridae family comprises Dengue, Zika and West-Nile viruses which constitute unmet medical needs as neither appropriate antivirals nor safe vaccines are available. The dengue NS2BNS3 protease is one of the most promising validated targets for developing a dengue treatment however reported protease inhibitors suffer from toxicity and cellular inefficacy. Here we report

  黄病毒科的黄病毒属包括登革热、寨卡病毒和西尼罗河病毒，这些病毒构成了未满足的医疗需求，因为既没有合适的抗病毒药物也没有安全的疫苗可用。登革热 NS2BNS3 蛋白酶是开发登革热治疗的最有希望的验证靶标之一，但据报道蛋白酶抑制剂具有毒性和细胞无效性。在这里，我们报告了我们之前报道的 Zika 活性咔唑支架的 SAR，最终 产生SP-471的前药化合物SP-471P（EC 50 1.10 μM，CC 50 > 100 μM） ；登革热文献中描述的最有效、无细胞毒性和细胞活性的蛋白酶抑制剂之一。在基于细胞的测定中，SP-471P即使在感染后 6 小时给药，也能抑制病毒 RNA 复制并完全消除感染性病毒颗粒的产生。从机制上讲，SP-471似乎抑制了正常的分子间蛋白酶过程和 NS2BNS3 连接处以及 NS3 内部位点的分子内切割事件，这些都是病毒复制的关键。这些使SP-471成为迄今为止独特的登革热蛋白酶多模式抑制剂。
• INHIBITING FATTY ACID SYNTHASE (FASN)
  申请人：Forma Therapeutics, Inc.

  公开号：EP3636637A1

  公开（公告）日：2020-04-15

  The present disclosure is directed to inhibitors of FASN. The compounds can be useful in the treatment of disease or disorders associated with the inhibition of FASN. For instance, the disclosure is concerned with compounds and compositions for inhibition of FASN, methods of treating, preventing, or ameliorating diseases or disorders associated with the inhibition of FASN, and methods of synthesis of these compounds.

  本公开涉及FASN的抑制剂。这些化合物可用于治疗与FASN抑制相关的疾病或疾病。例如，本公开涉及用于抑制FASN的化合物和组合物，治疗、预防或改善与FASN抑制相关的疾病或疾病的方法，以及这些化合物的合成方法。