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3-羟基-5-碘苯甲酸甲酯 | 2615-71-6

中文名称
3-羟基-5-碘苯甲酸甲酯
中文别名
3-羟基-5-甲基苯甲酸甲酯
英文名称
methyl 3-hydroxy-5-methylbenzoate
英文别名
3-hydroxy-5-methyl-benzoic acid methyl ester
3-羟基-5-碘苯甲酸甲酯化学式
CAS
2615-71-6
化学式
C9H10O3
mdl
MFCD11007825
分子量
166.177
InChiKey
PBUWDSBWYMQASI-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:
    96-97 °C
  • 沸点:
    303.6±22.0 °C(Predicted)
  • 密度:
    1.169±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    1.8
  • 重原子数:
    12
  • 可旋转键数:
    2
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.222
  • 拓扑面积:
    46.5
  • 氢给体数:
    1
  • 氢受体数:
    3

安全信息

  • 海关编码:
    2918290000

SDS

SDS:c0eea7cab0f260726bd661f91dec7fd4
查看
Material Safety Data Sheet

Section 1. Identification of the substance
Product Name: Methyl 5-hydroxy-3-methylbenzoate
Synonyms:

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

Section 3. Composition/information on ingredients.
Ingredient name: Methyl 5-hydroxy-3-methylbenzoate
CAS number: 2615-71-6

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, refrigerated.
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: C9H10O3
Molecular weight: 166.2

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

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

制备方法与用途

用途

3-羟基-5-甲基苯甲酸甲酯是一种羧酸酯类有机物,可用作有机中间体。

制备

将5.0g(32.9mmol)的3-羟基-5-甲基苯甲酸溶解于50mL甲醇中,并冷却至0℃。在8分钟内,逐步加入7.6mL(104mmol)的亚硫酰氯。随后将反应混合物温热至室温,搅拌2小时,再继续加热回流2小时。通过真空除去溶剂后,得到棕色残余物,并将其分配到50mL水中和50mL乙醚中。使用两份各50mL的乙醚分别萃取水相中的有机成分。将合并的有机萃取液用50mL饱和碳酸氢钠溶液洗涤,然后干燥(Na2SO4),过滤并真空浓缩,最终得到5.2g(95%收率)的3-羟基-5-甲基苯甲酸甲酯,为棕褐色固体。

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

点击查看最新优质反应信息

文献信息

  • [EN] HETEROARYL-TRIAZOLE COMPOUNDS AS PESTICIDES<br/>[FR] COMPOSÉS HÉTÉROARYLE-TRIAZOLE UTILISÉS COMME PESTICIDES
    申请人:BAYER AG
    公开号:WO2021165195A1
    公开(公告)日:2021-08-26
    The present invention relates to novel heteroaryl-triazole compounds of the general formula (I), in which the structural elements X, Y, R1, R2, R3a, R3b, R4 and R5 have the meaning given in the description, to formulations and compositions comprising such compounds and for their use in the control of animal pests including arthropods and insects in plant protection and to their use for control of ectoparasites on animals.
    本发明涉及一般式(I)的新异芳基-三唑化合物,其中结构元素X、Y、R1、R2、R3a、R3b、R4和R5的含义如描述中所给,以及包含这些化合物的配方和组合物,用于控制包括节肢动物和昆虫在内的动物害虫,用于植物保护,并用于控制动物体表寄生虫。
  • Macrocyclic Compounds Useful as Bace Inhibitors
    申请人:Betschart Claudia
    公开号:US20080132477A1
    公开(公告)日:2008-06-05
    The invention relates to novel macrocyclic compounds of the formula (I), in which all of the variables are as defined in the specification, the number of ring atoms included in the macrocyclic ring being 14, 15, 16 or 17, in free base form or in acid addition salt form, to their preparation, to their use as medicaments and to medicaments comprising them.
    本发明涉及具有公式(I)的新型大环化合物,其中所有变量如说明书中所定义,大环环中包含的环原子数为14、15、16或17,以自由碱形式或酸加成盐形式存在,以及它们的制备方法、作为药物的使用以及包含它们的药物。
  • Cancerous Cell Growth Inhibiting Compounds
    申请人:WISYS TECHNOLOGY FOUNDATION, INC.
    公开号:US20170342047A1
    公开(公告)日:2017-11-30
    The present invention provides a compound of Formula I, II or III or a salt or prodrug or derivative thereof that is useful for skin-whitening by inhibiting melanin formation and removing existing melanin and the inhibition of melanoma growth and/or the removal of existing melanoma cells.
    本发明提供了一种化合物I、II或III或其盐或前药或衍生物,通过抑制黑色素形成和去除现有黑色素以及抑制黑色素瘤生长和/或去除现有黑色素瘤细胞,在美白皮肤方面具有用处。
  • 化合物及其用途
    申请人:清华大学
    公开号:CN105693634B
    公开(公告)日:2018-12-11
    本发明公开了化合物及其用途,其中,该化合物为式(I)所示化合物或者式(I)所示的化合物的立体异构体、药学可接受的盐、溶剂合物或前药,本发明的化合物能够通过效应RRM2抑制肿瘤细胞增殖,并抑制肿瘤干细胞的再生,从而能够有效用于制备预防或治疗增殖性疾病的药物,尤其是抗肿瘤的药物。
  • [EN] THIAZOLE AND OXAZOLE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE KINASE À BASE DE THIAZOLE ET D'OXAZOLE
    申请人:SMITHKLINE BEECHAM CORP
    公开号:WO2009032667A1
    公开(公告)日:2009-03-12
    The present invention provides thiazole and oxazole compounds, compositions containing the same, as well as processes for the preparation and methods for their use as pharmaceutical agents.
    本发明提供噻唑和氧唑化合物,含有这些化合物的组合物,以及用作药用剂的制备方法和使用方法。
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