CAS: 94-18-8; Benzyl 4-Hydroxybenzoate

• ⚠️《化妆品禁用原料目录》
• 英文名称Benzyl 4-Hydroxybenzoate
• 中文名称4-羟基苯甲酸苯甲酯
• IUPAC名称benzyl 4-hydroxybenzoate
• 其它别名对羟基苯甲酸苯甲酯; 4羟基苯甲酸苄酯; Benzyl Paraben
• CAS编号94-18-8
• MFCD编号:MFCD00016471
• EINECS号:202-311-9
• FDA UNII编号:8Y41DYV4VG
• 分子式:C14H12O3
• 分子量:228.25
• 产品CID: 1989672
• 产品分类有机原料→分子砌块→芳环类化合物→苯类化合物

• 相似结构搜索
• InChIKey: MOZDKDIOPSPTBH-UHFFFAOYSA-N
• InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2…
• 计算化学: 氢键受体数3.0氢键供体数1.0可旋转键数3.0

物理性质

• 熔点109-112 °C
• 沸点170 °C at 760 mmHg
• 闪点168.0±13.7 °C
• 密度1.2±0.1 g/cm3
• pKa:8.18±0.15(预测)
• PSA:46.53
• LogP:2.7492
• 折射率1.607
• 蒸汽压0.0±0.9 mmHg at 25°C
• 溶解性Ethanol: Soluble25mg/mL, Clear, Colorless
• 外观形态白色至几乎白色粉末
• 储存条件惰性气氛,2-8°C
• 产品应用该化合物用于人体脊椎根中色素,卡恩普费尔醇,甘尼斯坦,福门尼丁和生物沙宁A的HPPC确定内部标准.

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别特定目标器官毒性 - 单次接触 类别3
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
  水生慢性毒性 类别2
  皮肤致敏 类别1
  水生急性毒性 类别1
  水生慢性毒性 类别1
• 警示词Warning(警告)
• 危险描述H335 |可能引起呼吸道刺激.
  H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
  H411 |对水生生物有毒并具有长期持续影响.
  H317 |可能引起皮肤过敏反应.
  H400 |对水生生物毒性极大.
  H410 |对水生生物毒性极大并具有长期持续影响.
• 防范说明P261-P264-P271-P273-P280-P302+P352-P304+P340-P305+P351+P338-P362+P364-P403+P233-P405-P501
• 危险等级IRRITANT
• UN编号3077
• 危险品标志Xi
• 包装等级III
• 安全声明26-36-37/39
• 危险类别码36/37/38
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 合成目标产物 Benzylparaben 主要起始原料 4-Hydroxybenzoic Acid
• 99-96-7 + 100-51-6 = 94-18-8
  反应条件:1.1 Catalysts: Dibutyltin Oxide Solvents: Xylene; 5 H,Rt -> 195 °C
  标题:Preparation Of Benzyl P-Hydroxybenzoate
  参考文献:China]
  
  123-08-0 = 94-18-8
  反应条件:1.1 Reagents: Sodium Carbonate Solvents: Dimethylformamide; 12 H,Rt
  标题:Iron(Iii) Complexes On The Basis Of Azomethine Derived From 4,4'-Dodecyloxybenzoyloxybenzoyl-4-Oxy-2-Hydroxybenzaldehyde
  作者:Chervonova,U. V.; Gruzdev,M. S.; Kolker,A. M.; Manin,N. G.; Domracheva,N. E.
  参考文献:Russian Journal Of General Chemistry 日期:2010 卷标:80(10) 页码:1954-1962]
  
  99-96-7 = 94-18-8
  反应条件:1.1 Reagents: Cesium Carbonate Solvents: Methanol,Water; 30 Min,23 °C1.2 Solvents: Dimethylformamide; 1 H,0 °C; 0 °C -> 23 °C; 10 H,23 °C
  标题:Flavonoid Metabolism: The Synthesis Of Phenolic Glucuronides And Sulfates As Candidate Metabolites For Bioactivity Studies Of Dietary Flavonoids
  作者:Zhang,Qingzhi; Raheem,K. Saki; Botting,Nigel P.; Slawin,Alexandra M. Z.; Kay,Colin D.; Et Al
  参考文献:Tetrahedron 日期:2012 卷标:68(22) 页码:4194-4201]
  
  = 94-18-8
  反应条件:1.1 Solvents: Dimethylformamide; 18 H,Rt
  标题:Synthesis And Biological Data Of Ortho-Carborane Analogs From 4-Aminobenzoic Acid And 4-Hydroxybenzoic Acid As A Potential Boron Neutron Capture Therapy Agent
  作者:Lee,Seung Hwan; Chang,Yu Mi; Seo,Jin-Soo; Nakamura,Hiroyuki; Yoon,Cheol Min
  参考文献:Bulletin Of The Korean Chemical Society 日期:2011 卷标:32(6) 页码:2139-2142]
  
  31139-36-3 + 99-96-7 = 94-18-8
  反应条件:1.1 Catalysts: Magnesium Perchlorate Solvents: Nitromethane; Overnight,40 °C
  标题:Lewis Acids As Highly Efficient Catalysts For The Decarboxylative Esterification Of Carboxylic Acids With Dialkyl Dicarbonates
  作者:Goossen,L.; Doehring,A.
  参考文献:Advanced Synthesis & Catalysis 日期:2003 卷标:345(8) 页码:943-947]
  
  99-96-7 = 94-18-8
  反应条件:1.1 Reagents: Potassium Fluoride Solvents: 1H-Imidazolium,1,3-Dimethyl-,Methanesulfonate (1:1); Rt; Rt -> 90 °C; 2 H,90 °C
  标题:An Effective Chemoselective Esterification Of Hydroxybenzoic Acids In Ionic Liquids Promoted By Kf
  作者:Biondini,Daniele; Brinchi,Lucia; Germani,Raimondo; Savelli,Gianfranco
  参考文献:Letters In Organic Chemistry 日期:2006 卷标:3(3) 页码:207-211]
  
  56442-22-9 = 94-18-8
  反应条件:1.1 Reagents: Acetyl Bromide Catalysts: Zinc Perchlorate Hexahydrate; 5 Min,30 - 35 °C1.2 Reagents: Methanol; 0.75 - 4 H,Rt
  标题:Process For The Preparation Of Alcohol By Dealkylation Of Alkyl Ethers With Acyl Halide In The Presence Of A Catalytic System
  参考文献:India]
  
  99-96-7 = 94-18-8
  反应条件:1.1 Reagents: Sodium Bicarbonate Solvents: Dimethylformamide; 5 H,60 °C
  标题:Preparation Of Lipid Molecules And Application For Delivery Of Active Ingredients
  参考文献:China]
  
  24285-46-9 = 94-18-8
  反应条件:1.1 Reagents: Sodium Azide Solvents: Methanol
  标题:Mild And Selective Sodium Azide Mediated Cleavage Of P-Nitrobenzoic Esters
  作者:Gomez-Vidal,Jose A.; Forrester,Michael T.; Silverman,Richard B.
  参考文献:Organic Letters 日期:2001 卷标:3(16) 页码:2477-2479]
  
  99-96-7 = 94-18-8
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Water1.2 Catalysts: Tetrabutylammonium Bromide; 4 Min1.3 Reagents: Sodium Bicarbonate Solvents: Water; Ph 7 - 8
  标题:Synthesis Of Benzyl 4-Hydroxybenzoate Under Microwave Irradiation And In Presence Of Phase Transfer Catalyst
  作者:Gong,Jing; Wang,Yunxiang; Guo,Weilan
  参考文献:Shiyou Huagong 日期:2004 卷标:33(1) 页码:54-56]
  
  99-96-7 = 94-18-8
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Ethanol; 10 Min,Reflux1.2 Reagents: Triethylamine; 2.5 H,140 °C
  标题:Study On Synthesis Of Benzyl P-Hydroxybenzoate By Phase Transfer Catalysis
  作者:Hu,Ying-Xi; Liu,Xia; Wang,Liang
  参考文献:Huaxue Shiji 日期:2004 卷标:26(6) 页码:363-365]
  
  99-96-7 = 94-18-8
  反应条件:1.1 Reagents: Sodium Carbonate Solvents: Dimethylformamide; 12 H,25 °C
  标题:Synthesis Of Liquid-Crystalline 4,4'-Dodecyloxybenzoyloxybenzoyl-4-Oxy-2-Hydroxybenzaldehyde And Related Azomethine
  作者:Chervonova,U. V.; Gruzdev,M. S.; Kolker,A. M.
  参考文献:Russian Journal Of General Chemistry 日期:2011 卷标:81(9) 页码:1853-1858]
  
  99-96-7 = 94-18-8
  反应条件:1.1 Reagents: Sodium Carbonate Solvents: Dimethylformamide; 12 H,Rt
  标题:Structural,Magnetic And Dynamic Characterization Of Liquid Crystalline Iron(Iii) Schiff Base Complexes With Asymmetric Ligands
  作者:Domracheva,Natalia; Pyataev,Andrew; Manapov,Rafil; Gruzdev,Matvey; Chervonova,Ulyana; Et Al
  参考文献:European Journal Of Inorganic Chemistry 日期:2011 卷标:(8) 页码:1219-1229]
  
  99-96-7 = 94-18-8
  反应条件:1.1 Reagents: Potassium Bicarbonate Solvents: Dimethylformamide; > 1 Min,Rt1.2 Rt -> 40 °C
  标题:A Simple And Effective Method For Chemoselective Esterification Of Phenolic Acids
  作者:Guo,Wei; Li,Junfei; Fan,Ningjuan; Wu,Weiwei; Zhou,Peiwen; Et Al
  参考文献:Synthetic Communications 日期:2005 卷标:35(1) 页码:145-152]
  
  131170-16-6 + 100-51-6 = 94-18-8
  反应条件:1.1 Reagents: 1,8-Diazabicyclo[5.4.0]Undec-7-Ene Solvents: Tetrahydrofuran; 48 H,Rt1.2 Reagents: Hydrochloric Acid Solvents: Water
  标题:Synthesis Of 13C-Labeled Parabens From Isotopically Enriched Phenols Using The Houben-Hoesch Reaction
  作者:Reber,Keith P.; Sivey,John D.; Vollmuth,Matthew; Gujarati,Priyansh D.
  参考文献:Journal Of Labelled Compounds And Radiopharmaceuticals 日期:2022 卷标:65(9) 页码:254-263]
  
  206558-31-8 = 94-18-8
  反应条件:1.1 Reagents: Alumina,Potassium Fluoride Solvents: 1,2-Dimethoxyethane
  标题:A Facile,Selective Kf/al2O3 Mediated Method For The Deprotection Of Aryl Silyl Ethers And Preparation Of Aryl Sem Ethers
  作者:Blass,B. E.; Harris,C. L.; Portlock,D. E.
  参考文献:Tetrahedron Letters 日期:2001 卷标:42(9) 页码:1611-1613]
  
  99-96-7 = 94-18-8
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Water; Heated1.2 Catalysts: Triethylamine; 9 Min,Heated1.3 Reagents: Sodium Bicarbonate Solvents: Water; Ph 7 - 8,Cooled
  标题:Synthesis Of Benzyl 4-Hydroxybenzoate Using Microwave In Dry Process Without A Supporter
  作者:Zeng,Yucai; Liu,Xiaoling
  参考文献:Guangdong Huagong 日期:2009 卷标:36(5) 页码:27-28]
  
  99-96-7 = 94-18-8
  反应条件:1.1 Reagents: Cesium Fluoride Solvents: Acetonitrile
  标题:An Improved Method For Preparation Of Carboxylic Esters Using Csf-Celite/alkyl Halide/ch3Cn Combination
  作者:Lee,Jong Chan; Choi,Youngsup
  参考文献:Synthetic Communications 日期:1998 卷标:28(11) 页码:2021-2026]
  
  99-96-7 + 100-51-6 = 94-18-8
  反应条件:1.1 Reagents: Sulfuric Acid Solvents: Water; Reflux1.2 Reagents: Sodium Bicarbonate Solvents: Water; Neutralized,Cooled
  标题:Synthesis,Antimicrobial Evaluation And Qsar Studies Of P-Hydroxy Benzoic Acid Derivatives
  作者:Sapra,A.; Kumar,P.; Kakkar,S.; Narasimhan,B.
  参考文献:Drug Research (Stuttgart 日期:2014 卷标:64(1) 页码:17-22]
  
  184000-11-1 = 94-18-8
  反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Dimethyl Sulfoxide; 5 Min,100 °C1.2 Reagents: Hydrochloric Acid
  标题:The Highly Efficient Air Oxidation Of Aryl And Alkyl Boronic Acids By A Microwave-Assisted Protocol Under Transition Metal-Free Conditions
  作者:Yin,Weiyan; Pan,Xizhi; Leng,Wenxi; Chen,Jian; He,Haifeng
  参考文献:Green Chemistry 日期:2019 卷标:21(17) 页码:4614-4618

海关参考信息

• 2906210000-苄醇
  2912110000-甲醛
  2912210000-苯甲醛
  2915110000-甲酸
• 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
• 详情请参考：📖 海关编码查询和海关进出口税则

专利信息

其他信息查阅

• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
• ➥ Globally Harmonized System
• ➥ REACH监管