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4-异丙基苯氧乙酸 | 1643-16-9

中文名称
4-异丙基苯氧乙酸
中文别名
4-异丙基苯氧乙酸, 98+%
英文名称
2-(4-isopropylphenoxy)acetic acid
英文别名
4-isopropylphenoxyacetic acid;<4-Isopropyl-phenoxy>-essigsaeure;(4-Isopropyl-phenoxy)-essigsaeure;2-(4-propan-2-ylphenoxy)acetic acid
4-异丙基苯氧乙酸化学式
CAS
1643-16-9
化学式
C11H14O3
mdl
MFCD00014364
分子量
194.23
InChiKey
FPVCSFOUVDLTDG-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:
    85-87°C
  • 沸点:
    72-75℃ (3 Torr)
  • 密度:
    0.9450 g/cm3
  • 稳定性/保质期:
    在常温常压下保持稳定,应避免与氧化物接触。

计算性质

  • 辛醇/水分配系数(LogP):
    2.7
  • 重原子数:
    14
  • 可旋转键数:
    4
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.363
  • 拓扑面积:
    46.5
  • 氢给体数:
    1
  • 氢受体数:
    3

安全信息

  • 危险等级:
    IRRITANT
  • 危险品标志:
    Xi
  • 安全说明:
    S26,S36
  • 危险类别码:
    R36/37/38
  • 海关编码:
    2918990090
  • 危险性防范说明:
    P261,P305+P351+P338
  • 危险性描述:
    H315,H319,H335
  • 储存条件:
    请将容器密封保存,并储存在阴凉、干燥的地方。

SDS

SDS:23c0011380c1a0bb09647f54683739ff
查看
Material Safety Data Sheet

Section 1. Identification of the substance
4-Isopropylphenoxyacetic acid
Product Name:
Synonyms:

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

Section 3. Composition/information on ingredients.
4-Isopropylphenoxyacetic acid
Ingredient name:
CAS number: 1643-16-9

Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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.
Storage: Store in closed vessels.

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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C11H14O3
Molecular weight: 194.2

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

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

反应信息

  • 作为反应物:
    参考文献:
    名称:
    发现和开发新型苯氧乙酰基酰胺,作为用作冷却剂的高效TRPM8激动剂。
    摘要:
    本文介绍了一系列新型的苯氧基乙酰酰胺作为人类TRPM8受体激动剂的活性趋势。该系列涵盖了从微摩尔到皮摩尔水平的体外活性值。这些分子的感官评估突显了它们作为口腔用清凉剂的重要性。对N-(1H-吡唑-3-基)-N-(噻吩-2-基甲基)-2-(对甲苯氧基)乙酰胺进行全面评估的积极结果导致批准了公认的安全(GRAS)调味品和提取物制造商协会(FEMA)的状态为FEMA 4809。
    DOI:
    10.1016/j.bmcl.2017.04.003
  • 作为产物:
    描述:
    参考文献:
    名称:
    潜在的瞬时受体潜在香草酸1拮抗剂的发现:苯氧基乙酰胺衍生物的设计与合成
    摘要:
    我们旨在发现一种新型的瞬时受体电位类香草素1(TRPV1)拮抗剂,因为此类拮抗剂可能是治疗各种疾病的候选药物。我们修改了命中化合物7(人TRPV1 IC 50  = 411 nM)的结构,并将其吡咯烷基基团转变为(羟乙基)甲基氨基,从而大大提高了抑制活性(15d;人TRPV1 IC 50  = 33 nM)。另外,15d改善了大鼠体内的膀胱过度活动。
    DOI:
    10.1016/j.bmcl.2013.04.016
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文献信息

  • Synthesis and cytotoxicity of novel 20-<i>O</i>-linked homocamptothecin ester derivatives as potent topoisomerase I inhibitors
    作者:Di-Zao Li、Cun-Ying Wang、Rui-Hua Liu、Yan-Ming Wang、Teng-Fei Ji、Yu-Rong Li、Xian-Dao Pan
    DOI:10.1080/10286020.2013.855203
    日期:2013.11.1
    attempt to improve the antitumor activity of homocamptothecins (hCPTs), a series of novel 20-O-linked hCPT ester derivatives were first designed and synthesized based on a synthetic route, by which hCPTs are acylated with different substituted phenoxyacetic acid ester derivatives. Most of the derivatives were assayed for in vitro cytotoxicity against six human cancer cell lines KB, KB/VCR, A549, HCT-8, Bel7402
    为了改善高喜树碱(hCPT)的抗肿瘤活性,首先基于合成路线设计和合成了一系列新颖的20- O-连接的hCPT酯衍生物,通过该合成路线,hCPT被不同的取代的苯氧基乙酸酯衍生物酰化。对大多数衍生物进行了针对六种人类癌细胞系KB,KB / VCR,A549,HCT-8,Bel7402和A2780的体外细胞毒性测定,并且大多数测定的化合物对这些肿瘤细胞系表现出良好的抗增殖活性,尤其是对KB
  • Camptothecin derivatives
    申请人:California Pacific Medical Center
    公开号:US06350756B1
    公开(公告)日:2002-02-26
    (20S) esters of camptothecin analogs are provided. The compounds are (20S) esters of an oxyalkanoic acid and camptothecin, which is optionally substituted at the 7, 9, 10, 11, and 12 positions of the camptothecin ring. The compounds are useful for treating cancer.
    紫杉醇类似物的(20S)酯类化合物已提供。这些化合物是紫杉醇和氧烷羧酸的(20S)酯类,紫杉醇在7、9、10、11和12位的环上可选择性地被取代。这些化合物可用于治疗癌症。
  • <i>N</i>-aryl 2-aryloxyacetamides as a new class of fatty acid amide hydrolase (FAAH) inhibitors
    作者:Naresh Sunduru、Mona Svensson、Mariateresa Cipriano、Sania Marwaha、C. David Andersson、Richard Svensson、Christopher J. Fowler、Mikael Elofsson
    DOI:10.1080/14756366.2016.1265520
    日期:2017.1.1
    Fatty acid amide hydrolase (FAAH) is a promising target for the development of drugs to treat neurological diseases. In search of new FAAH inhibitors, we identified 2-(4-cyclohexylphenoxy)-N-(3-(oxazolo[4,5-b]pyridin-2-yl)phenyl)acetamide, 4g, with an IC50 of 2.6 µM as a chemical starting point for the development of potent FAAH inhibitors. Preliminary hit-to-lead optimisation resulted in 2-(4-phe
    脂肪酸酰胺水解酶(FAAH)是开发用于治疗神经系统疾病的药物的有希望的目标。为了寻找新的FAAH抑制剂,我们确定了2g 2-(4-环己基苯氧基)-N-(3-(恶唑并[4,5-b]吡啶-2-基)苯基)乙酰胺,IC50为2.6 µM,开发有效的FAAH抑制剂的化学起点。初步的逐线优化得到2-i-(4-phenylphenoxy)-N-(3-(oxazolo [4,5-b] pyridin-2-yl)phenyl)乙酰胺4i,IC50为0.35 µM。
  • [EN] BENZOFURAN-4,5-DIONES AS SELECTIVE PEPTIDE DEFORMYLASE INHIBITORS<br/>[FR] BENZOFURANE-4-5-DIONES CONSTITUANT DES INHIBITEURS SÉLECTIFS DE LA DÉFORMYLASE DE PEPTIDE
    申请人:SLOAN KETTERING INST CANCER
    公开号:WO2010129049A1
    公开(公告)日:2010-11-11
    The instant invention provides novel benzofuran-4,5-diones and pharmaceutical compositions thereof useful for inhibiting PDF and for treating proliferative and infectious diseases. Compounds may be selective for eukaryotic (e.g., human) PDF or prokaryotic PDF.
    本发明提供了新型的苯并呋喃-4,5-二酮及其药物组合物,用于抑制PDF并治疗增殖性和感染性疾病。这些化合物可能对真核生物(例如,人类)PDF或原核生物PDF具有选择性。
  • Amidocarboxylic acid derivatives
    申请人:Sankyo Company, Limited
    公开号:US06528525B1
    公开(公告)日:2003-03-04
    Amidocarboxylic acid derivatives of the formula: wherein R1 represents a hydrogen atom, etc.; R2 represents an alkylene group; R3 represents a hydrogen atom, etc.; R4 represents a hydrogen atom, etc.; X represents a substituted or unsubstituted aryl group, etc.,; Y represents an oxygen atom, etc.; Z represents an alkylene group, etc.; and W represents an alkyl group, etc.; and pharmacologically acceptable salts thereof and pharmacologically acceptable esters thereof are useful as the active ingredient of pharmaceutical compositions. They may be used to treat specified diseases, including diabetes mellitus, hyperlipemia, arteriosclerosis, hypertension, etc.
    公式为:其中R1代表氢原子,等等;R2代表烷基团;R3代表氢原子,等等;R4代表氢原子,等等;X代表取代或未取代的芳基团,等等;Y代表氧原子,等等;Z代表烷基团,等等;W代表烷基团,等等;以及其药理学上可接受的盐和药理学上可接受的酯作为药物组合物的活性成分是有用的。它们可用于治疗特定疾病,包括糖尿病、高脂血症、动脉硬化、高血压等。
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表征谱图

  • 氢谱
    1HNMR
  • 质谱
    MS
  • 碳谱
    13CNMR
  • 红外
    IR
  • 拉曼
    Raman
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mass
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ir
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  • 峰位数据
  • 峰位匹配
  • 表征信息
Shift(ppm)
Intensity
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Assign
Shift(ppm)
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测试频率
样品用量
溶剂
溶剂用量
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同类化合物

(βS)-β-氨基-4-(4-羟基苯氧基)-3,5-二碘苯甲丙醇 (S)-(-)-7'-〔4(S)-(苄基)恶唑-2-基]-7-二(3,5-二-叔丁基苯基)膦基-2,2',3,3'-四氢-1,1-螺二氢茚 (S)-盐酸沙丁胺醇 (S)-3-(叔丁基)-4-(2,6-二甲氧基苯基)-2,3-二氢苯并[d][1,3]氧磷杂环戊二烯 (S)-2,2'-双[双(3,5-三氟甲基苯基)膦基]-4,4',6,6'-四甲氧基联苯 (S)-1-[3,5-双(三氟甲基)苯基]-3-[1-(二甲基氨基)-3-甲基丁烷-2-基]硫脲 (R)富马酸托特罗定 (R)-(-)-盐酸尼古地平 (R)-(+)-7-双(3,5-二叔丁基苯基)膦基7''-[((6-甲基吡啶-2-基甲基)氨基]-2,2'',3,3''-四氢-1,1''-螺双茚满 (R)-3-(叔丁基)-4-(2,6-二苯氧基苯基)-2,3-二氢苯并[d][1,3]氧杂磷杂环戊烯 (R)-2-[((二苯基膦基)甲基]吡咯烷 (N-(4-甲氧基苯基)-N-甲基-3-(1-哌啶基)丙-2-烯酰胺) (5-溴-2-羟基苯基)-4-氯苯甲酮 (5-溴-2-氯苯基)(4-羟基苯基)甲酮 (5-氧代-3-苯基-2,5-二氢-1,2,3,4-oxatriazol-3-鎓) (4S,5R)-4-甲基-5-苯基-1,2,3-氧代噻唑烷-2,2-二氧化物-3-羧酸叔丁酯 (4-溴苯基)-[2-氟-4-[6-[甲基(丙-2-烯基)氨基]己氧基]苯基]甲酮 (4-丁氧基苯甲基)三苯基溴化磷 (3aR,8aR)-(-)-4,4,8,8-四(3,5-二甲基苯基)四氢-2,2-二甲基-6-苯基-1,3-二氧戊环[4,5-e]二恶唑磷 (2Z)-3-[[(4-氯苯基)氨基]-2-氰基丙烯酸乙酯 (2S,3S,5S)-5-(叔丁氧基甲酰氨基)-2-(N-5-噻唑基-甲氧羰基)氨基-1,6-二苯基-3-羟基己烷 (2S,2''S,3S,3''S)-3,3''-二叔丁基-4,4''-双(2,6-二甲氧基苯基)-2,2'',3,3''-四氢-2,2''-联苯并[d][1,3]氧杂磷杂戊环 (2S)-(-)-2-{[[[[3,5-双(氟代甲基)苯基]氨基]硫代甲基]氨基}-N-(二苯基甲基)-N,3,3-三甲基丁酰胺 (2S)-2-[[[[[[((1R,2R)-2-氨基环己基]氨基]硫代甲基]氨基]-N-(二苯甲基)-N,3,3-三甲基丁酰胺 (2-硝基苯基)磷酸三酰胺 (2,6-二氯苯基)乙酰氯 (2,3-二甲氧基-5-甲基苯基)硼酸 (1S,2S,3S,5S)-5-叠氮基-3-(苯基甲氧基)-2-[(苯基甲氧基)甲基]环戊醇 (1-(4-氟苯基)环丙基)甲胺盐酸盐 (1-(3-溴苯基)环丁基)甲胺盐酸盐 (1-(2-氯苯基)环丁基)甲胺盐酸盐 (1-(2-氟苯基)环丙基)甲胺盐酸盐 (-)-去甲基西布曲明 龙胆酸钠 龙胆酸叔丁酯 龙胆酸 龙胆紫 龙胆紫 齐达帕胺 齐诺康唑 齐洛呋胺 齐墩果-12-烯[2,3-c][1,2,5]恶二唑-28-酸苯甲酯 齐培丙醇 齐咪苯 齐仑太尔 黑染料 黄酮,5-氨基-6-羟基-(5CI) 黄酮,6-氨基-3-羟基-(6CI) 黄蜡,合成物 黄草灵钾盐