3-Nitrobenzaldehyde 间硝基苯甲醛

CAS 99-61-6 MFCD00007249

化学结构图

99-61-6
SMILES: O=Cc1cccc([N+](=O)[O-])c1

化学属性

Mol. FormulaC7H5NO3
Mol. Weight151.12
Density1.422
Melting Point55-58°C
TSCAYes
Boiling Point285-290 °C at 760 mmHg
Stability对空气敏感
Flash Point164°C/23mm
Solubility不溶于水,溶于乙醇、乙醚、氯仿等多数有机溶剂。

别名和识别编码

Chemical Name3-Nitrobenzaldehyde
MDL NumberMFCD00007249
CAS Number99-61-6
EC Number202-772-6
Beilstein Registry Number7,250
Synonym 3-Nitrobenzaldehyde {LY} 3-Nitrobenzaldehyde {} {LY} 3-Nitrobenzaldehyde {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {} {} {} {}
PubChem Substance ID7449
Merck Number14,6587
Reaxys-RN386795
Chemical Name Translation间硝基苯甲醛
Wiswesser Line NotationWNR CVH
LabNetwork Molecule IDLN00196787
InChIInChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
Canonical SMILESO=CC1=CC=CC([N+]([O-])=O)=C1
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分类

  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; aldehyde; 1fragment
  • {SNA} Aldehydes, Building Blocks, C7, Carbonyl Compounds, Chemical Synthesis, Organic Building Blocks

产品应用

  • 酚类微量分析。有机合成中间体。

相关文献及参考

  • Short: II/27B
  • Beilstein:7,250
  • Short: III/20a

安全信息

Signal word
GHS Symbol
WGK Germany3
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;
  • S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触;
Risk Statements
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
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。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P305+P351+P338
  • P273 Avoid release to the environment. 避免释放到环境中。
  • P305+P351+P338+P337+P313
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
RTECSCU7250000
Storage condition RT, stored under nitrogen {LY} RT, stored under nitrogen {} {LY} RT, stored under nitrogen {} {} {LY} RT, stored under nitrogen {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {
Hazard Codes Xi
TYPE OF TEST            : LD - Lethal dose
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : >500 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   CBCCT* "Summary Tables of Biological Tests," National Research Council
   Chemical-Biological Coordination Center.  (National Academy of Science
   Library, 2101 Constitution Ave., NW, Washington, DC 20418)
   Volume(issue)/page/year: 6,144,1954

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 180 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems
   Laboratory, NIOSH Exchange Chemicals.  (Aberdeen Proving Ground, MD 21010)
   Volume(issue)/page/year: NX#02435

TYPE OF TEST            : DNA repair
TEST SYSTEM             : Bacteria - Bacillus subtilis
DOSE/DURATION           : 5 mg/disc
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 170,11,1986

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Bacteria - Salmonella typhimurium
DOSE/DURATION           : 600 ug/plate
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 175,133,1986

其他信息

  • 用途三:酚类微量分析。有机合成中间体。
  • 图谱信息:间硝基苯甲醛(99-61-6)红外图谱(IR3) 间硝基苯甲醛(99-61-6)核磁图( 13 CNMR) 间硝基苯甲醛(99-61-6)红外图谱(IR2) 间硝基苯甲醛(99-61-6)红外图谱(IR1) 间硝基苯甲醛(99-61-6)质谱(MS) 间硝基苯甲醛(99-61-6)核磁图( 1 HNMR)
  • 外观性质:淡黄色结晶粉末。
  • Sigma Aldrich:99-61-6(sigmaaldrich)
  • MOL 文件:99-61-6.mol
  • 方法一:以苯甲醛为原料,用硝酸钾、硝酸钠或硝酸在硫酸存在下进行硝化,都可以生成间硝基苯甲醛,收率大约分别为80%、60%及75%。将硫酸加入反应釜中,边搅拌边加入硝酸钠,加热至70℃使其全部溶解,降温到5℃,滴加苯甲醛,5-10℃加完,反应1h,将反应物慢慢加于碎冰中,充分搅拌使完全析出,滤出沉淀,在10℃用碳酸钠洗去酸,滤干,用酒精洗涤除去邻硝基物,低温减压干燥得到本品。
  • 敏感性:Air Sensitive
  • 用途二:该品为医药、染料、表面活性剂等有机合成的中间体。在制药工业中用于合成碘普酸钙、碘番酸、间羟胺重酒石酸盐、尼莫地平、尼卡地平、尼群地平、尼鲁地平等。
  • 海关编码:29130000
  • TCI Shanghai:3-硝基苯甲醛 3-Nitrobenzaldehyde,>;98.0%(GC)(99-61-6)
  • 间硝基苯甲醛价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/08/23 30131524 3-硝基苯甲醛;间硝基苯甲醛 25g 87元 2011/04/16 N0129 3-硝基苯甲醛 3-Nitrobenzaldehyde 500G 851元 2011/04/16 N0129 3-硝基苯甲醛 3-Nitrobenzaldehyde 25G 175元
  • Acros Organics:3-硝基苯甲醛 3-Nitrobenzaldehyde, 99%(99-61-6)
  • 能随水蒸气挥发。溶于乙醇、氯仿和乙醚,几乎不溶于水。半数致死量(小鼠,静脉)180mg/kg。有刺激性。
  • 用途一:用作染料、感光材料及药品尼群地平、尼莫地平、尼卡地平中间体
  • Alfa Aesar:3-硝基苯甲醛,99% 3-Nitrobenzaldehyde, 99%(99-61-6)
  • 上游原料:乙醇 --> 乙酸乙酯 --> 硫酸 --> 二氯甲烷 --> 石油醚 --> 硝酸 --> 四氯化碳 --> N-溴代丁二酰亚胺 --> 苯甲醛 --> 过氧化二苯甲酰 --> 硝酸钾 --> 3-硝基甲苯 --> 硝基物
  • MSDS 信息:间硝基苯甲醛(99-61-6).msds
  • 检测方法:HPLC,NMR
  • 下游产品:间羟基苯甲醛 --> 3-氯苯甲醛 --> 碘番酸 --> (+/-)-4-(3-硝基苯基)-2,6-二甲基-1,4-二氢吡啶-3,5-二羧酸甲氧基乙基酯异丙酯 --> 尼卡地平 --> 3-(3-硝基苯基)丙酸 --> 2,6-二甲基-4-(3-硝基苯基)-1,4-二氢-3,5-吡啶二甲酸甲乙酯 --> 间硝基肉桂酸 --> 间氨基苯甲醛,聚合物 --> 3-硝基苯甲醇 --> 2[(3-硝基苯基)亚甲基]丁酸
  • Hazard Note:Irritant

系列性分类