Phenyl benzoate 苯甲酸苯酯

CAS 93-99-2 MFCD00003072

化学结构图

93-99-2
SMILES: O=C(Oc1ccccc1)C1CCCCC1

化学属性

Mol. FormulaC13H10O2
Mol. Weight198.22
Boiling Point314.0±11.0°C at 760 mmHg
Melting Point68-70°C
TSCAYes
Flash Point298-299°C
Appearance 无色棱形结晶。熔点71℃，沸点314℃（299℃），相对密度1.235（31/4℃）。易溶于热乙醇，微溶于冷乙醇和乙醚，不溶于水。有草叶油味。
Density

别名和识别编码

Chemical NamePhenyl benzoate
MDL NumberMFCD00003072
CAS Number93-99-2
Synonym Phenyl benzoate {LY} Phenyl benzoate {} {LY} Phenyl benzoate {} {} {LY} Phenyl benzoate {} {} {} {LY} Phenyl benzoate {} {} {} {} {LY} Phenyl benzoate {} {} {} {} {} {LY} Phenyl benzoate {} {} {} {} {} {} {LY} Phenyl benzoate {} {} {} {} {} {} {} {LY} Phenyl benzoate {} {} {} {} {} {} {} {} {LY} Phenyl benzoate {} {} {} {} {} {} {} {} {} {LY} Phenyl benzoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Phenyl benzoate {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {LY} Phenyl benzoate {} {} {} {} {} {} {} {} {} {} {} {} {LY} Phenyl benzoate {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Phenyl benzoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Phenyl benzoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Phenyl benzoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Phenyl benzoate {} {} {} {} {} {} {} {} {} {} {} {} {}
PubChem Substance ID7169
EC Number202-293-2
Beilstein Registry Number9,116
Merck Number7275
Reaxys-RN1566346
Chemical Name Translation苯甲酸苯酯
Wiswesser Line NotationRVOR
LabNetwork Molecule IDLN00193140
InChIInChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H
Canonical SMILESO=C(OC1=CC=CC=C1)C2=CC=CC=C2
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分类

  • {SNA} Building Blocks, C12 to C63, Carbonyl Compounds, Chemical Synthesis, Esters, Organic Building Blocks
  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; ester; 1fragment

产品应用

  • 该品在三氯化铝存在下加热至130℃，重排生成4-羟基二苯酮，用作有机合成中间体，用于生产医药等产品。

相关文献及参考

  • Short: II/2 Title: Magnetic Properties of Coordination and Organometallic Transition Metal Compounds Author: König, E. Editor: Hellwege, K.-H.; Hellwege, A.M. Source: Landolt-Börnstein, New Series Volume: II/2 Year: 1966 ISBN: 3-540-03593-1 ISBN: 978-3-540-03593-0 Internet Resource: DOI:10.1007/b19948 RefComment: 170 figs., XII, 578 pages. Hardcover Abstract: The data compiled refer to susceptibility measurements (susceptibility, Curie-constants, magnetic moments, transition temperatures) and ESR-measurements (g-factors and other parameters of the applied spin Hamiltonian). In volume II/2 the literature from 1899 up to 1964 has been considered. Volume II/8 supplements volume II/2, taking into account the data on magnetic susceptibilities and ESR parameters published in the p eriod 1964 to 1968. The following subvolumes II/10,II/11, II/12 supplement data up to 1974.
  • Short: III/20a Title: Nuclear Quadrupole Resonance Spectroscopy Data: Nuclei D ... Cl Author: Chihara, H.; Nakamura, N. Editor: Hellwege, K.-H.; Hellwege, A.M. Source: Landolt-Börnstein, New Series Volume: III/20a Year: 1988 Keyword: NQR ISBN: 3-540-18161-X ISBN: 978-3-540-18161-3 Internet Resource: DOI:10.1007/b31153 RefComment: IX,677 pages. Hardcover Abstract: Nuclear Quadrupole Resonance Spectroscopy has become a standard method for structural research in molecular and solid state physics as well as for different branches of chemistry. The volumes cover data for more than 8,000 substances in the solid state. Data for free molecules have been published in volumes II/14 and II/15 of the New Series. The tables are arranged according to the atomic number of the elements.
  • Short: III/35D2 Title: Nuclear Magnetic Resonance (NMR) Data: Chemical Shifts for Carbon-13, Part 2: Aromatic Compounds Author: Mikhova, B. Editor: Gupta, R.R.; Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/35D2 Year: 2005 Keyword: aromatic compounds; carbon-13; chemical shif

安全信息

GHS Symbol
WGK Germany3
Hazard statements
  • H302 Harmful if swallowed 吞食有害
  • H315 Causes skin irritation 会刺激皮肤
  • H317 May cause an allergic skin reaction 可能导致皮肤过敏
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
RTECSDH6299500
Signal word Warning
Safety Statements
  • S22 Do not breathe dust 不要吸入粉尘；
  • S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触；
  • S36 Wear suitable protective clothing 穿戴适当的防护服；
Risk Statements
  • R22 Harmful if swallowed 吞咽有害
  • R38 Irritating to skin 刺激皮肤
Hazard Codes Xn
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。
  • P272 Contaminated work clothing should not be allowed out of the workplace. 污染的工作服不得带出工作场所。
  • 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
  • P301+P312+P330
  • P301+P317
  • P302+P352
  • P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
  • P330 Rinse mouth. 漱口
  • P332+P313
  • P332+P317
  • P333+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
  • P362+P364
  • P363 Wash contaminated clothing before reuse. 被污染的衣服洗净后方可重新使用。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 1225 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   YKKZAJ Yakugaku Zasshi.  Journal of Pharmacy.  (Nippon Yakugakkai, 2-12-15
   Shibuya, Shibuya-ku, Tokyo 150, Japan)  No.1-    1881-
   Volume(issue)/page/year: 89,1179,1969

Storage condition 2-8°C {LY} 2-8°C Store at room temperature {} {LY} 2-8°C {} {} {LY} 2-8°C {} {} {} {LY} 2-8°C {} {} {} {} {LY} 2-8°C {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°
UN Number
Packing Group

其他信息

  • 上游原料:苯甲酰氯
  • 下游产品:4-羟基-二苯甲酮
  • Acros Organics:苯甲酸苯酯 Phenyl benzoate, 99%(93-99-2)
  • TCI Shanghai:苯甲酸苯酯 Phenyl Benzoate,>;99.0%(GC)(93-99-2)
  • 苯甲酸苯酯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 B0075 苯甲酸苯酯 Phenyl Benzoate 25G 144元 2014/06/02 B0075 苯甲酸苯酯 Phenyl Benzoate 500G 1320元 2010/06/21 162061000 苯甲酸苯酯 Phenyl benzoate 99% 100 GR 424元
  • 用途二:用于羟基化二苯酮的合成
  • Alfa Aesar:苯甲酸苯酯,99% Phenyl benzoate, 99%(93-99-2)
  • 图谱信息:苯甲酸苯酯(93-99-2)核磁图( 1 HNMR) 苯甲酸苯酯(93-99-2)质谱(MS) 苯甲酸苯酯(93-99-2)核磁图( 13 CNMR) 苯甲酸苯酯(93-99-2)红外图谱(IR2) 苯甲酸苯酯(93-99-2)Raman光谱 苯甲酸苯酯(93-99-2)红外图谱(IR1)
  • 方法一:由苯甲酰氯与苯酚反应而得。将苯酚溶解于吡啶中，滴加苯甲酰氯，控制温度不超过50℃，加毕，于120℃反应30min。冷却后加水析出结晶，过滤，洗涤干燥即得苯甲酸苯酯。收率93%。上述酰化反应也可将苯酚钠盐溶液与苯甲酰氯在室温反应0.5h，经过滤、水洗即得苯甲酸苯酯，精制进可采用乙醇重结晶，收率75-80%。
  • 易溶于热乙醇，微溶于冷乙醇和乙醚，不溶于水,有草叶油味。
  • Sigma Aldrich:93-99-2(sigmaaldrich)
  • 用途三:该品在三氯化铝存在下加热至130℃，重排生成4-羟基二苯酮，用作有机合成中间体，用于生产医药等产品。
  • MOL 文件:93-99-2.mol
  • 用途一:用于制药及有机合成

系列性分类

  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. Esters - 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. Esters - Carbonyl Compounds
  6. C12 to C63 - Esters
  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. Esters - Carbonyl Compounds
  6. C12 to C63 - Esters
  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. Esters
  6. C10 to C11
  1. Materials Science 材料科学
  2. Liquid Crystals

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