4-Methoxyphenylacetic Acid 对甲氧基苯乙酸

CAS 104-01-8 MFCD00004345

化学结构图

104-01-8
SMILES: COc1ccc(CC(=O)O)cc1

化学属性

Mol. FormulaC9H10O3
Mol. Weight166.17
Boiling Point140°C at 760 mmHg
Melting Point84-86°C
Density0.5217
TSCAYes
Solubility6 G/L (20 ºC)
Flash Point193°C
Appearance 白色片状结晶体。熔点为86-88.5℃，沸点140℃（0.4kPa）。溶于乙醇和乙醚。
pH:A

别名和识别编码

Chemical Name4-Methoxyphenylacetic Acid
CAS Number104-01-8
Alfabeta NameMETHOXYPHENYLACETICACID 4-
MDL NumberMFCD00004345
Synonym 2-(4-Methoxyphenyl)acetic acid {LY} 2-(4-Methoxyphenyl)acetic acid {} {LY} 2-(4-Methoxyphenyl)acetic acid {} {} {LY} 2-(4-Methoxyphenyl)acetic acid {} {} {} {LY} 2-(4-Methoxyphenyl)acetic acid {} {} {} {} {LY} 2-(4-Methoxyphenyl)acetic acid {} {} {} {} {} {LY} 2-(4-Methoxyphenyl)acetic acid {} {} {} {} {} {} {LY} 2-(4-Methoxyphenyl)acetic acid {} {} {} {} {} {} {} {LY} 2-(4-Methoxyphenyl)acetic acid {} {} {} {} {} {} {} {} {LY} 2-(4-Methoxyphenyl)acetic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-(4-Methoxyphenyl)acetic acid {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {LY} 2-(4-Methoxyphenyl)acetic acid {} {} {} {} {} {} {} {} {} {} {} {LY} 2-(4-Methoxyphenyl)acetic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-(4-Methoxyphenyl)acetic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-(4-Methoxyphenyl)acetic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}
PubChem Substance ID87572748
EC Number203-166-4
Beilstein Registry Number1101737
Reaxys-RN1101737
Chemical Name Translation对甲氧基苯乙酸
InChIKeyNRPFNQUDKRYCNX-UHFFFAOYSA-N
Wiswesser Line NotationQV1R DO1
LabNetwork Molecule IDLN00007981
InChIInChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Canonical SMILESO=C(CC1=CC=C(OC)C=C1)O
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分类

  • Building Blocks, C9, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks
  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; carboxylic acid; ether; 1fragment
  • {SA} Building Blocks, C9, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks
  • {SNA} Building Blocks, C9, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks

相关文献及参考

  • Beil. 10 ,IV,544
  • Corp MSDS 1 (2), 2264:B / FT-IR 2 (2), 2608:B / FT-IR 1 (2), 160:C / FT-NMR 1 (2), 1017:B / IR-Spectra (2), 825:F / IR-Spectra (3), 942:G / NMR-Reference 2 (2), 157:C / RegBook 1 (2), 1757:K / Sax 6 , 1783 / Sigma FT-IR 1 (2), 715:A / Structure Index 1 , 280:C:8 / Vapor Phase 3 , 1321:A
  • Short: III/35E Title: Nuclear Magnetic Resonance (NMR) Data: Chemical Shifts for Oxygen-17 Author: Duddeck, H.; Toth, G.; Simon, A. Editor: Gupta, R.R.; Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/35E Year: 2002 Keyword: Alipathic and Aromatic hydrocarbons; Coupling constant j; Nuclear Magnetic Resonance; chemical shifts δ ISBN: 3-540-42501-2 ISBN: 978-3-540-42501-4 Internet Resource: DOI:10.1007/b92953 RefComment: VII, 230 pages. With CD-ROM., Hardcover Abstract: This volume provides a comprehensive and evaluated compilation of nuclear magnetic resonance data. Chemical shifts and coupling constants

安全信息

Warnings IRRITANT
GHS Symbol
WGK Germany3
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H318 Causes serious eye damage 严重伤害眼睛
  • H302 Harmful if swallowed 吞食有害
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes Xn Xn,Xi
RTECSAI8960000
Precautionary statements
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西，喝水或吸烟。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P301+P312+P330
  • P302+P350
  • P302+P352+P332+P313+P362+P364
  • P305+P351+P338
  • P305+P351+P338+P310
  • P332+P313
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Signal word Danger
Safety Statements
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后，立即用大量水冲洗并征求医生意见；
  • S36 Wear suitable protective clothing 穿戴适当的防护服；
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护；
Risk Statements
  • R22 Harmful if swallowed 吞咽有害
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
  • R37/38 Irritating to respiratory system and skin 对呼吸系统和皮肤有刺激性
  • R41 Risk of serious damage to eyes 有严重损伤眼睛的危险
TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 63 gm/kg/78W-I
TOXIC EFFECTS :
   Tumorigenic - neoplastic by RTECS criteria
   Lungs, Thorax, or Respiration - tumors
REFERENCE :
   NTIS** National Technical Information Service.  (Springfield, VA 22161)
   Formerly U.S. Clearinghouse for Scientific & Technical Information.
   Volume(issue)/page/year: PB223-159

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 504 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JMCMAR Journal of Medicinal Chemistry.  (American Chemical Soc.,
   Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC
   20037)  V.6-    1963-  Volume(issue)/page/year: 20,709,1977

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 1550 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 14,685,1976

Storage condition Store at room temperature {LY} Store at room temperature {} {LY} Store at room temperature {} {} {LY} Store at room temperature {} {} {} {LY} Store at room temperature {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {

其他信息

  • 图谱信息:对甲氧基苯乙酸(104-01-8)核磁图( 13 CNMR) 对甲氧基苯乙酸(104-01-8)质谱(MS) 对甲氧基苯乙酸(104-01-8)红外图谱(IR2) 对甲氧基苯乙酸(104-01-8)红外图谱(IR1)
  • 检测方法:T,NMR
  • 海关编码:29189090
  • MSDS 信息:4-Methoxyphenylacetic acid(104-01-8).msds
  • 方法一:由对甲氧基苯乙酮为原料制得。将乙醇、硫磺及六水哌嗪加入反应锅中回流4h，然后蒸出乙醇。将所得硫化哌嗪与对甲氧基苯乙酮在135-140℃反应20h，再加入氢氧化钠回流20h。反应结束后，冷至35℃以下，用盐酸调整pH值至8-9。用离心机分出硫磺后，再中和至pH值为3-4，冷却，离心脱水，将所得粗品精制即得对甲氧基苯乙酸。
  • MOL 文件:104-01-8.mol
  • Sigma Aldrich:104-01-8(sigmaaldrich)
  • 用途一:用于有机合成，用作葛根素的中间体。
  • Hazard Note:Irritant
  • Acros Organics:4-甲氧基苯乙酸 4-Methoxyphenylacetic acid, 99%(104-01-8)
  • 对甲氧基苯乙酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/08/23 30114880 4-甲氧基苯乙酸;对甲氧基苯乙酸 100g 257.4元 2011/08/23 M82124001 对甲氧基苯乙酸 100g 981元 2011/04/16 M0742 4-甲氧基苯乙酸 4-Methoxyphenylacetic Acid 25G 291元
  • TCI Shanghai:4-甲氧基苯乙酸 4-Methoxyphenylacetic Acid,>;98.0%(GC)(T)(104-01-8)
  • Alfa Aesar:4-甲氧基苯乙酸,99% 4-Methoxyphenylacetic acid, 99%(104-01-8)
  • 上游原料:哌嗪(六水) --> 对甲氧基苯乙酮
  • 下游产品:5-（4-甲氧基苯基）-2-氯嘧啶 --> 4-甲氧基苯基乙酰氯

系列性分类

  1. Chemical Synthesis 化学合成
  2. Synthetic Reagents 合成试剂
  3. Organic Acids - Synthetic Reagents
  1. Chemical Synthesis 化学合成
  2. Synthetic Reagents 合成试剂
  3. Inorganic Salts - Synthetic Reagents
  4. Potassium - Inorganic Salts
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids - Carbonyl Compounds
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids - Carbonyl Compounds
  6. C9 - Carboxylic Acids
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Aromatic acids
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids
  6. C8
  1. Medical Research Areas
  2. Metabolism
  3. Endogenous Metabolite  (内源性代谢物)

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