4310-42-3 (1-(3-硝基苯基)吡咯,1-(3-Nitrophenyl)-1H-pyrrole)

快速询单

结构式：

1-(3-硝基苯基)吡咯MOL文件

CAS号：

4310-42-3

中文名称：

1-(3-硝基苯基)吡咯

英文名称：

1-(3-Nitrophenyl)-1H-pyrrole

分子式：

C₁₀H₈N₂O₂

分子量：

188.182722091675

1-(3-硝基苯基)吡咯(4310-42-3)名称与标识符

名称

中文别名：

1-(3-硝基苯基)-1H-吡咯;1-(3-硝基苯基)吡咯;

英文别名：

1H-Pyrrole,1-(3-nitrophenyl)-;1-(3-NITROPHENYL)-1H-PYRROLE;1-(3-nitrophenyl)pyrrole;(3-nitrophenyl)pyrrole;1-(3-nitrophenyl)-1H-pyrazole;1-(m-Nitrophenyl)pyrrole;AC1L6RSD;AC1Q1ZZ5;NSC116808;ST052776;SureCN2650646;MFCD02665276;SR-01000537148-1;SR-01000537148;InChI=1/C10H8N2O2/c13-12(14)10-5-3-4-9(8-10)11-6-1-2-7-11/h1-8;SCHEMBL2650646;GTWSUEQDVMZTRP-UHFFFAOYSA-N;DTXSID10297606;4310-42-3;AKOS000285766;SB62741;1-(3-Nitrophenyl)pyrrol;FT-0690661;NSC-116808;CS-0320073;EU-0019671;

标识符

MDL：

MFCD02665276

InChIKey：

GTWSUEQDVMZTRP-UHFFFAOYSA-N

Inchi：

1S/C10H8N2O2/c13-12(14)10-5-3-4-9(8-10)11-6-1-2-7-11/h1-8H

SMILES：

[O-][N+](C1=CC=CC(=C1)N1C=CC=C1)=O

1-(3-硝基苯基)吡咯(4310-42-3)物化性质

实验特性

LogP : 2.90870
PSA : 50.75000
折射率 : 1.613
沸点 : 319.8±25.0 °C at 760 mmHg
熔点 : 72 °C
蒸气压 : 0.0±0.7 mmHg at 25°C
闪点 : 147.2±23.2 °C
密度 : 1.2±0.1 g/cm3

计算特性

精确分子量 : 188.05900
氢键供体数量 : 0
氢键受体数量 : 1
可旋转化学键数量 : 2
同位素质量 : 188.059
重原子数量 : 14
复杂度 : 209
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 2.9
拓扑分子极性表面积 : 50.8A^2

1-(3-硝基苯基)吡咯(4310-42-3)安全信息

安全说明： S26; S36/37/39
风险术语： R36/37/38
危害声明：H303+H313+H333
警示性声明：P264+P280+P305+P351+P338+P337+P313
储存条件： storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)
危险类别码： 36/37/38
信号词： warning

1-(3-硝基苯基)吡咯(4310-42-3)国际标准相关数据

EINECS：

1-(3-硝基苯基)吡咯(4310-42-3)海关数据

海关编码：

2933990090

海关数据：

中国海关编码：

2933990090

概述：

2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素：

品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期

Summary：

2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

1-(3-硝基苯基)吡咯(4310-42-3)合成路线

合成路线：1 步

_81%

反应条件：

1.1 Reagents: Cesium carbonate Catalysts: Copper (mol. sieve supported) Solvents: 1H-Pyrrole ; 4 h, 115 °C

参考文献：

An efficient heterogeneous catalytic method for the N-arylation of pyrrole and other N-heterocycles

Nemeth, Janos; Debreczeni, Nora; Gresits, Ivan; Balint, Maria; Hell, Zoltan, Catalysis Letters, 2015, 145(5), 1113-1119

1-(3-硝基苯基)吡咯(4310-42-3)相关文献

1. Synthesis of two distinct pyrrole moiety-containing arenes from nitroanilines using Paal–Knorr followed by an indium-mediated reaction
Byeong Hyo Kim,Seolhee Bae,Ahra Go,Hyunseung Lee,Cheoloh Gong,Byung Min Lee Org. Biomol. Chem. 2016 14 265
2. Functionalized multi-walled carbon nanotubes as an efficient reusable heterogeneous catalyst for green synthesis of N-substituted pyrroles in water
Hossein Naeimi,Mahla Dadaei RSC Adv. 2015 5 76221

1-(3-硝基苯基)吡咯(4310-42-3)参考资料

Reaxys RN：

PubChem CID：

272434

1-(3-硝基苯基)吡咯(4310-42-3) MSDS

基础信息

Name:	1-(3-Nitrophenyl)-1h-pyrrole 97% Material Safety Data Sheet
Synonym:
CAS:	4310-42-3

Section 1 - Chemical Product ? MSDS Name:1-(3-Nitrophenyl)-1h-pyrrole 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
4310-42-3	1-(3-Nitrophenyl)-1H-pyrrole	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
? Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
? General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
? General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
? Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
? Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 4310-42-3: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
?
Physical State: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 72 - 74 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H8N2O2
Molecular Weight: 188.19

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 4310-42-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(3-Nitrophenyl)-1H-pyrrole - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
?

Section 13 - DISPOSAL CONSIDERATIONS
? Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
?
IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION
?
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 4310-42-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4310-42-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4310-42-3 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A