Nicotinic Acid Benzyl Ester 烟酸苄酯

CAS 94-44-0 MFCD00023584

化学结构图

94-44-0
SMILES: O=C(OCc1ccccc1)c1cccnc1

化学属性

Mol. FormulaC13H11NO2
Mol. Weight213.23
Density1.165
Refractive indexn20/D 1.570
Flash Point170°(338°F)
TSCAYes
Boiling Point177 °C at 8 mmHg
Melting Point24 °C

别名和识别编码

Chemical NameNicotinic Acid Benzyl Ester
MDL NumberMFCD00023584
CAS Number94-44-0
Synonym Benzyl nicotinate {LY} Benzyl nicotinate {} {LY} Benzyl nicotinate {} {} {LY} Benzyl nicotinate {} {} {} {LY} Benzyl nicotinate {} {} {} {} {LY} Benzyl nicotinate {} {} {} {} {} {LY} Benzyl nicotinate {} {} {} {} {} {} {LY} Benzyl nicotinate {} {} {} {} {} {} {} {LY} Benzyl nicotinate {} {} {} {} {} {} {} {} {LY} Benzyl nicotinate {} {} {} {} {} {} {} {} {} {LY} Benzyl nicotinate {} {} {} {} {} {} {} {} {} {} {LY} Benzyl nicotinate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Benzyl nicotinate {} {} {} {} {} {} {} {} {} {} {} {} {LY} Benzyl nicotinate {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Benzyl nicotinate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Benzyl nicotinate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Benzyl nicotinate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Benzyl nicotinate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}
EC Number202-332-3
Merck Number6526
Beilstein Registry Number159169
PubChem Substance ID7191
Reaxys-RN159169
Chemical Name Translation烟酸苄酯
Wiswesser Line NotationT6NJ CVO1R
LabNetwork Molecule IDLN00193404
InChIInChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
Canonical SMILESO=C(C1=CC=CN=C1)OCC2=CC=CC=C2
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分类

  • {uni_hamburg} no charge; nitrogen heterocycle; carbocycle; aromatic; 6RingOnly; 6ring; ester; 1fragment
  • {SNA} Building Blocks, C13 to C15, Chemical Synthesis, Heterocyclic Building Blocks, Pyridines

相关文献及参考

  • Short: IV/17 Title: Static Dielectric Constants of Pure Liquids and Binary Liquid Mixtures Author: Wohlfarth, Ch. Editor: Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: IV/17 Year: 2008 Keyword: binary liquid mixtures; inorganic liquid; organic liquid; organoboron liquid; organometallic liquid; organophosphorus liquid; organosilicon liquid; pure liquids; static dielectric constant ISBN: 978-3-540-75505-0 (Print) ISBN: 978-3-540-75506-7 (Online) Internet Resource: DOI:10.1007/978-3-540-75506-7 RefComment: VII, 203 p., Hardcover RefComment: Written for scientists and engineers in the fields of physics, chemistry and physical chemistry Abstract: This Landolt-Börnstein volume IV/17 is a supplement to the volume IV/6 "Static Dielectric Constants of Pure Liquids and Binary Liquid Mixtures" and provides dielectric constant data published in the years 1991-2006. Included in this volume are static dielectric constants of pure liquids and binary liquid mixtures at different temperatures and saturation vapor pressures including liquid elements, inorganic liquids, organic liquids and their mixtures. Not all published data could be included in the printed version, but the electronic version contains all available data and references.
  • Short: EINECS Title: EINECS (European Inventory of Existing Commercial Chemical Substances) Source: Official Journal of the European Communities Volume: C 146 A (15.06.1990) Page: 1 Year: 1990 Internet Resource: http://ecb.jrc.ec.europa.eu/esis/index.php?PGM=ein Publish_Date: 1990/06/15

安全信息

RTECSQT0850000
Risk Statements
  • R36/38 Irritating to eyes and skin 对眼睛和皮肤有刺激性
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
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；
  • S37 Wear suitable gloves 戴适当手套；
GHS Symbol
WGK Germany2
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H303 May be harmfully swallowed 吞食可能有害
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
Precautionary statements
  • 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。
  • 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
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P312 Call a POISON CENTER or doctor/physician if you feel unwell. 如果你感觉不适，呼叫解毒中心或医生/医师。
  • P332+P313
  • P305+P351+P338
  • P305+P351+P338+P337+P313
  • P302+P350
  • P337+P313
  • P302+P352+P332+P313+P362+P364
Signal word Warning
Hazard Codes Xi
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 {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 2188 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   BCTKAG Bromatologia i Chemia Toksykologiczna.  (Ars Polona, POB 1001, 00-068
   Warsaw 1, Poland) V.4-    1971-  Volume(issue)/page/year: 12,79,1979

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 100 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   PHARAT Pharmazie.  (VEB Verlag Volk und Gesundheit, Neue Gruenstr. 18,
   Berlin DDR-1020, Ger. Dem. Rep.)  V.1-    1946-  Volume(issue)/page/year:
   11,242,1956

其他信息

  • 纯度试验:(1)【溶状】将1.0g烟酸苄酯加入乙醇10ml溶解时，液体是澄明的。 (2)【酸】 本品1.0g加中和的乙醇10 ml溶解，加酚酞试液2滴和0.1N氢氧化钠液0.80ml时，液体为红色。 (3)【重金属】 取本品2.0 g，按第2法操作，试验进行时，其限度为10ppm以下。比较液取用铅标准液2.0ml。 (4)【砷】 取本品1.0g，按第3法配制试验溶液，采用装置A的方法进行试验时，其限度为2 ppm以下。
  • TCI Shanghai:烟酸苄酯 Benzyl Nicotinate,>;98.0%(GC)(94-44-0)
  • F:8
  • 确认试验:(1) 将1.0g烟酸苄酯加2,4-二硝基氯苯2g搅拌混合后，取其10 mg，加热熔解，冷后，加氢氧化钾-乙醇试液3 ml时，液体呈红色～紫红色。 (2) 本品2g加氢氧化钾-乙醇试液25 ml，装好回流冷却器，加热10分钟，然后在水浴上小心加热浓缩至约5ml。冷后加水15 ml和乙醚15 ml摇荡混合，转移至分液漏斗，好好摇荡混合。分取乙醚层，水层加水15 ml和乙醚15 ml，摇荡混合，将乙醚层合并。在水浴上小心将乙醚馏去。取残留物1滴，加碳酸钠试液1ml和高锰酸钾试液1ml，加热时，发生苯甲醛样的气味。 (3) 取 (2) 的水层5ml，加稀硫酸中和后，加硫酸铜试液1 ml放置时，产生蓝色的沉淀。
  • Sigma Aldrich:94-44-0(sigmaaldrich)
  • MOL 文件:94-44-0.mol
  • Alfa Aesar:烟酸苄酯,99% Benzyl nicotinate, 99%(94-44-0)
  • 图谱信息:烟酸苄酯(94-44-0)质谱(MS) 烟酸苄酯(94-44-0)核磁图( 1 HNMR) 烟酸苄酯(94-44-0)红外图谱(IR1) 烟酸苄酯(94-44-0)核磁图( 13 CNMR)
  • 性状:淡黄褐色～褐色的粘性液，稍有特异的气味。
  • 烟酸苄酯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 N0083 烟酸苄酯 Benzyl Nicotinate 25G 312元 2010/05/25 A18505 烟酸苄酯,99% Benzyl nicotinate, 99% 50g 269元 2010/05/25 A18505 烟酸苄酯,99% Benzyl nicotinate, 99% 250g 921元
  • 定量法:精密称量本品约2g，正确加入0.5N氢氧化钾-乙醇液25ml，装上回流冷却器，在水浴上加热1小时。然后用0.5N盐酸滴定过量的氢氧化钾 (指示剂：酚酞试液2滴)。用同样的方法进行空白试验。0.5N盐酸1ml=106.62mgC13H11NO2

系列性分类

  1. C13 to C40 - Pyridines
  1. C6 to C7 - Pyridines

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