2-甲基-6-硝基苯甲酰氯 | 66232-57-3

• 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: 2-甲基-6-硝基苯甲酰氯
• 中文别名: 6-硝基邻甲苯酰氯
• 英文名称: 2-methyl-6-nitrobenzoyl chloride
• 英文别名: 2-methyl-6-nitro-benzoyl chloride；2-Methyl-6-nitro-benzoylchlorid；2-nitro-6-methylbenzoyl chloride
• CAS: 66232-57-3
• 化学式: C₈H₆ClNO₃
• 分子量: 199.594
• InChiKey: ZMAJSTDJAIVHGZ-UHFFFAOYSA-N

物化性质

• 熔点：
  42 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  62.9
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  8
• 海关编码：
  2916399090
• 危险品运输编号：
  UN 3261
• 储存条件：
  冷藏。

SDS

2-Methyl-6-nitrobenzoyl Chloride
SAFETY DATA SHEET

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Section 1. IDENTIFICATION
Product name: 2-Methyl-6-nitrobenzoyl Chloride

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Section 2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDS
Category 1
Corrosive to metals
HEALTH HAZARDS
Category 1C
Skin corrosion/irritation
Serious eye damage/eye irritation Category 1
Not classified
ENVIRONMENTAL HAZARDS
GHS label elements, including precautionary statements
Pictograms or hazard symbols
Signal word Danger
Hazard statements May be corrosive to metals
Causes severe skin burns and eye damage
Precautionary statements:
[Prevention] Keep only in original container.
Do not breathe dust/fume/gas/mist/vapours/spray.
Wash hands thoroughly after handling.
Wear protective gloves/eye protection/face protection.
[Response] IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for
breathing.
IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
if present and easy to do. Continue rinsing.
IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse
skin with water/shower.
Wash contaminated clothing before reuse.
Immediately call a POISON CENTER or doctor/physician.
Absorb spillage to prevent material damage.
[Storage] Store locked up.
[Disposal] Dispose of contents/container through a waste management company authorized by
the local government.
2-Methyl-6-nitrobenzoyl Chloride

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Components: 2-Methyl-6-nitrobenzoyl Chloride
Percent: >98.0%(T)
CAS Number: 66232-57-3
Synonyms: 6-Nitro-o-toluoyl Chloride
Chemical Formula: C8H6ClNO3

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Section 4. FIRST AID MEASURES
Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Inhalation:
Immediately call a POISON CENTER or doctor/physician.
Skin contact: Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
soap and water. Immediately call a POISON CENTER or doctor/physician.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing.Immediately call a POISON CENTER or
doctor/physician.
Ingestion: Immediately call a POISON CENTER or doctor/physician. Rinse mouth. Do NOT
induce vomiting.
A rescuer should wear personal protective equipment, such as rubber gloves and air-
Protection of first-aiders:
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, carbon dioxide.
media:
Unsuitable extinguishing Water
media:
Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
from the chemical: generate poisonous fume.
Precautions for firefighters: 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:

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, Use extra personal protective equipment (P3 filter respirator for toxic particles). Keep
protective equipment and people away from and upwind of spill/leak. Entry to non-involved personnel should
emergency procedures: be controlled around the leakage area by 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.
Prevention of secondary Do not allow contact with water. Remove all sources of ignition. Fire-extinguishing
hazards: devices should be prepared in case of a fire. Use spark-proof tools and explosion-
proof equipment.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Technical measures: Handling is performed in a well ventilated place. Wear suitable protective equipment.
Prevent dispersion of dust. Wash hands and face thoroughly after handling.
Use a closed system if possible. Use a local exhaust if dust or aerosol will be
generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
May develop pressure. Open carefully.
Use corrosive resistant equipment.
2-Methyl-6-nitrobenzoyl Chloride

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Section 7. HANDLING AND STORAGE
Conditions for safe storage, including any
incompatibilities
Storage conditions: Keep container tightly closed. Store in a refrigerator.
Store under inert gas.
Protect from moisture.
Store locked up.
Store away from incompatible materials such as oxidizing agents.
Heat-sensitive, Moisture-sensitive
Packaging material: Comply with laws. Keep only in original container.

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering controls: Install a closed system or local exhaust. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Dust respirator, self-contained breathing apparatus(SCBA), supplied air respirator,
etc. Use respirators approved under appropriate government standards and follow
local and national regulations.
Impervious gloves.
Hand protection:
Eye protection: Safety goggles. A face-shield, if the situation requires.
Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Solid
Form: Crystal- Powder
Pale yellow - Greyish yellow red
Colour:
Odour: No data available
pH: No data available
Melting point/freezing point:42°C
No data available
Boiling point/range:
Flash point: No data available
Flammability or explosive
limits:
No data available
Lower:
Upper: No data available
No data available
Relative density:
Solubility(ies):
No data available
[Water]
[Other solvents]
Acetonitrile
Soluble:

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Section 10. STABILITY AND REACTIVITY
Chemical stability: Stable under proper conditions.
Possibility of hazardous Decomposes in contact with water and liberates toxic gases.
reactions:
Conditions to avoid: Moisture
Incompatible materials: Oxidizing agents
Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Hydrogen chloride
products:

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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
2-Methyl-6-nitrobenzoyl Chloride

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Section 11. TOXICOLOGICAL INFORMATION
NTP = No data available
Reproductive toxicity: No data available

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
Crustacea: No data available
Algae: No data available
Persistence / degradability: No data available
Bioaccumulative No data available
potential(BCF):
Mobility in soil
Log Pow: No data available
Soil adsorption (Koc): No data available
Henry's Law No data available
constant(PaM3/mol):

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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.

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Section 14. TRANSPORT INFORMATION
Hazards Class: 8: Corrosive.
UN-No: 3261
Proper shipping name: Corrosive solid, acidic, organic, n.o.s.
Packing group: III

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-甲基-6-硝基苯甲酰氯 在 氨 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 生成 2-甲基-6-硝基苯甲酰胺
  参考文献：
  名称：

  Dihydroquinazolinones as 5HT modulators

  摘要：

  本申请提供了血清素受体调节剂，包含这些调节剂的药物组合物以及用于治疗与血清素受体调节相关的各种疾病、情况和障碍的方法，例如：代谢性疾病，包括但不限于肥胖症、糖尿病、糖尿病并发症、动脉粥样硬化、糖耐量受损和血脂异常；中枢神经系统疾病，包括但不限于焦虑、抑郁症、强迫症、恐慌症、精神病、精神分裂症、睡眠障碍、性功能障碍和社交恐惧症；头痛；偏头痛；以及使用这些化合物和组合物治疗胃肠道疾病。

  公开号：

  US20060178386A1
• 作为产物：
  描述：

  2-甲基-6-硝基苯甲酰胺 在 氯化亚砜 、 potassium nitrite 、 硫酸 作用下， 生成 2-甲基-6-硝基苯甲酰氯
  参考文献：
  名称：

  Gabriel; Thieme, Chemische Berichte, 1919, vol. 52, p. 1083

  摘要：

  DOI：
• 作为试剂：
  描述：

  sodium 4-methylbenzenesulfinate 、 N-甲基-叔丁基胺 在 2-甲基-6-硝基苯甲酰氯 、 C₂₀H₂₄N₂O₂ 、 N,N-二异丙基乙胺 作用下， 以 氯仿 为溶剂， 以88%的产率得到
  参考文献：
  名称：

  通过与亚磺酸盐缩合对醇和胺进行对映选择性亚磺酰化

  摘要：

  由于这些手性支架在各个领域的根本重要性和广泛应用，实现对映体富集的立体化合物的制备是立体选择性合成的长期目标。尽管最近取得了重大进展，但催化剂控制的立体选择性合成β-立体化合物仍然是一个相当大的挑战，特别是通过小分子催化剂。在此，我们公开了一种通过形成混合亚磺酸酐来活化亚磺酸盐来对醇和胺进行高度实用和对映选择性亚磺酰化的有机催化策略。一种简单的天然奎宁催化剂通过空间拥挤部分调节反应物种的结构，有效控制亲核 S-O 和 S-N 键结构的化学和对映选择性，提供各种具有优异光学性质的手性亚磺酰基衍生物纯度。值得注意的是，该协议很容易促进与各种天然产物和商业药物的偶联，这可以为重要的生物学有趣分子的后期多样化提供有吸引力的策略。

  DOI：

  10.1016/j.chempr.2024.02.016

文献信息

• Structure–Activity relationships of substituted benzothiophene-anthranilamide factor Xa inhibitors
  作者：Yuo-Ling Chou、David D Davey、Keith A Eagen、Brian D Griedel、Rushad Karanjawala、Gary B Phillips、Karna L Sacchi、Kenneth J Shaw、Shung C Wu、Dao Lentz、Amy M Liang、Lan Trinh、Michael M Morrissey、Monica J Kochanny

  DOI：10.1016/s0960-894x(02)00938-1

  日期：2003.2

  non-amidine factor Xa inhibitor with good selectivity against thrombin and trypsin. A series of modifications of the three aromatic groups of 1 was investigated. Substitution of chlorine or bromine for fluorine on the aniline ring led to the discovery of subnanomolar factor Xa inhibitors. Positions on the anthranilic acid ring that can accommodate further substitution were also identified.

  通过高通量筛选将化合物1鉴定为对凝血酶和胰蛋白酶具有良好选择性的新型有效非non因子Xa抑制剂。研究了1的三个芳族基团的一系列修饰。用氯或溴取代苯胺环上的氟导致发现亚纳摩尔因子Xa抑制剂。还确定了可以适应进一步取代的邻氨基苯甲酸环上的位置。
• AROMATIC SULFONE COMPOUND AS ALDOSTERONE RECEPTOR MODULATOR
  申请人：Dainippon Sumitomo Pharma Co., Ltd.

  公开号：EP1844768A1

  公开（公告）日：2007-10-17

  The present invention provides a compound represented by the following formula (I): [wherein, A represents a group of the following formula (A-1): etc., R1 and R2 each independently represent a hydrogen atom etc., Z represents CR3 etc., W represents CR4 etc., Q represents CR5 etc., R3, R4 and R5 each independently represent a hydrogen atom etc., Y represents an oxygen atom or sulfur atom, X represents an oxygen atom etc. and B represents an optionally substituted aryl group or optionally substituted heteroaryl group], the prodrug thereof or the pharmaceutically acceptable salt thereof for preventing or treating various diseases such as hypertesion, cerebral stroke, cardiac failure, etc.

  本发明提供了以下式（I）所表示的化合物： [其中，A表示以下式（A-1）的基团： 等等，R1和R2分别独立表示氢原子等，Z表示CR3等，W表示CR4等，Q表示CR5等，R3、R4和R5分别独立表示氢原子等，Y表示氧原子或硫原子，X表示氧原子等，B表示可选择地取代的芳基或可选择地取代的杂环基]，其前药或其药学上可接受的盐，用于预防或治疗高血压、脑卒中、心力衰竭等各种疾病。
• 苯甲酸硫脲类抗流感病毒化合物及其制备方法 和用途
  申请人：中国药科大学

  公开号：CN104447481B

  公开（公告）日：2016-07-06

  本发明涉及药物化学领域，具体涉及一类苯甲酸硫脲类抗流感病毒化合物(I)、它们的制备方法以及它们的医药用途，本发明化合物在体内外对流感病毒具有显著的抑制活性，其在治疗流感病毒感染性疾病方面具有良好的应用前景。通式(I)中R1、R2、R3、R4的定义见说明书。
• An Effective Use of Benzoic Anhydride and Its Derivatives for the Synthesis of Carboxylic Esters and Lactones:  A Powerful and Convenient Mixed Anhydride Method Promoted by Basic Catalysts
  作者：Isamu Shiina、Mari Kubota、Hiromi Oshiumi、Minako Hashizume

  DOI：10.1021/jo030367x

  日期：2004.3.1

  4-(dimethylamino)pyridine. A similar reaction occurs with triethylamine when using a catalytic amount of 4-(dimethylamino)pyridine 1-oxide as an effective promoter for the intramolecular condensation reaction. These methods are successfully applied to the synthesis of erythro-aleuritic acid lactone and an eight-membered-ring lactone moiety of octalactins A and B. The efficiency of the cyclizations is

  使用2-甲基-6-硝基苯甲酸酐和三乙胺，通过促进碱性催化剂（例如4-（二甲基氨基）吡啶），由几乎等摩尔量的羧酸和醇在室温下以高收率和高化学选择性获得各种羧酸酯。在4-（二甲基氨基）吡啶存在下，使用2-甲基-6-硝基苯甲酸酐，在室温下由相应的ω-羟基羧酸高产率地制备了多种内酯。当使用催化量的4-（二甲基氨基）吡啶1-氧化物作为分子内缩合反应的有效促进剂时，三乙胺也会发生类似的反应。这些方法已成功应用于赤藓红的合成-八聚肌动蛋白A和B的八聚环戊二酸酯内酯和一个八元环内酯部分。将环化的效率与其他报道的内酯化的效率进行了比较。
• Therapeutic preparations containing indazole derivatives
  申请人：ICI Pharma

  公开号：US05173496A1

  公开（公告）日：1992-12-22

  The invention concerns pharmaceutical compositions containing a 1,2-dihydro-3H-indazol-3-one derivative of the formula I ##STR1## wherein Ra is hydrogen, halogeno, nitro, hydroxy, (2-6C)alkanoyloxy, (1-6C)alkyl, (1-6C)alkoxy, fluoro-(1-4C)alkyl, (2-6C)alkanoyl, amino, (1-6C)alkylamino, di-[(1-4C)alkyl]amino, (2-6C)alkanoylamino or hydroxy-(1-6C)alkyl; Rb is hydrogen, halogeno, (1-6C)alkyl or (1-6C)alkoxy; and Y is a group of the formula --A.sup.1 --X--A.sup.2 --Q in which A.sup.1 is (1-6C)alkylene, (3-6C)alkenylene, (3-6C)alkynylene or cyclo(3-6C)alkylene, or A.sup.1 is phenylene; X is oxy, thio, sulphinyl, sulphonyl, imino, (1-6C)alkylimino, (1-6C)alkanoylimino, iminocarbonyl or phenylene, or X is a direct link to A.sup.2 ; A.sup.2 is (1-6C)alkylene, (3-6C)alkenylene or (3-6C)alkynylene or A.sup.2 is cyclo(3-6C)alkylene or is a direct link to Q, or the group --A.sup.1 --X--A.sup.2 -- is a direct link to Q; or Y is (2-10)alkyl, (3-10C)alkenyl or (3-6C)alkynyl; and Q is aryl or heteroaryl. The invention also provides novel 1,2-dihydro-3H-indazol-3-ones, processes for their production and the use of 1,2-dihydro-3H-indazol-3-ones for the manufacture of medicaments for the treatment of various allergic and inflammatory diseases.

  该发明涉及含有式I的1,2-二氢-3H-吲唑-3-酮衍生物的药物组合物 其中Ra为氢，卤素，硝基，羟基，（2-6C）烷酰氧基，（1-6C）烷基，（1-6C）烷氧基，氟代（1-4C）烷基，（2-6C）烷酰基，氨基，（1-6C）烷基氨基，二-[(1-4C）烷基]氨基，（2-6C）烷酰氨基或羟基（1-6C）烷基；Rb为氢，卤素，（1-6C）烷基或（1-6C）烷氧基；Y为式--A.sup.1 --X--A.sup.2 --Q的基团，其中A.sup.1为（1-6C）烷基，（3-6C）烯基，（3-6C）炔基或环（3-6C）烷基，或A.sup.1为苯基；X为氧，硫，亚硫基，砜基，亚砜基，亚胺基，（1-6C）烷基亚胺基，（1-6C）烷酰亚胺基，亚氨基甲酰基或苯基，或X为与A.sup.2的直接连接；A.sup.2为（1-6C）烷基，（3-6C）烯基或（3-6C）炔基，或A.sup.2为环（3-6C）烷基或与Q的直接连接，或基团--A.sup.1 --X--A.sup.2 --为与Q的直接连接；或Y为（2-10）烷基，（3-10C）烯基或（3-6C）炔基；Q为芳基或杂芳基。该发明还提供了新型1,2-二氢-3H-吲唑-3-酮，其生产工艺以及用于制备治疗各种过敏和炎症性疾病药物的1,2-二氢-3H-吲唑-3-酮的用途。