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F10801

1-Fluoro-2-nitrobenzene

Name: 1-Fluoro-2-nitrobenzene
Brand: ALDRICH

99%

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Linear Formula:

FC₆H₄NO₂

CAS Number:

1493-27-2

Molecular Weight:

141.10

Beilstein:

607262

EC Number:

216-088-0

MDL number:

MFCD00007048

PubChem Substance ID:

24894745

NACRES:

NA.22

Assay

99%

form

liquid

refractive index

n20/D 1.532 (lit.)

bp

116 °C/22 mmHg (lit.)

mp

−9-−6 °C (lit.)

density

1.338 g/mL at 25 °C (lit.)

SMILES string

[O-][N+](=O)c1ccccc1F

InChI

1S/C6H4FNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H

InChI key

PWKNBLFSJAVFAB-UHFFFAOYSA-N

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Related Categories

Fluorinated Building Blocks

Halogenated Heterocycles

Pictograms

GHS06,GHS08,GHS09

Signal Word

Danger

Hazard Statements

H302 + H332 - H311 - H372 - H411

Precautionary Statements

P273 - P280 - P301 + P312 - P302 + P352 + P312 - P304 + P340 + P312 - P314

Hazard Classifications

Acute Tox. 3 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Aquatic Chronic 2 - STOT RE 1

Storage Class Code

6.1C - Combustible, acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

WGK

WGK 3

Flash Point(F)

201.2 °F - closed cup

Flash Point(C)

94 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Spectroscopic analysis (FT-IR/FT-Raman) and molecular structure investigation on m-fluoronitrobenzene using hybrid computational calculations.

S Ramalingam et al.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 94, 318-330 (2012-04-27)

In the present investigation, the FT-IR/FT-Raman spectra of the m-fluoronitrobenzene (m-FNBZ) are recorded. The fundamental frequencies are assigned and the computational calculations are performed by DFT (B3LYP, B3PW91 and MPW1PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding

Experimental (FT-IR, FT-Raman) and theoretical (HF and DFT) investigation and HOMO and LUMO analysis on the structure of p-fluoronitrobenzene.

V Udayakumar et al.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 83(1), 575-586 (2011-10-01)

FT-IR and FT-Raman spectra of p-fluoronitrobenzene (FNO(2)C(6)H(4)) have been recorded in the region 4000-100 cm(-1). In this work, the experimental and theoretical spectra of p-fluoronitrobenzene (p-FNBz) are studied. The molecular geometry and vibrational frequencies are calculated in the ground state

Synthesis and Performance of 6FDA-Based Polyimide-Ionenes and Composites with Ionic Liquids as Gas Separation Membranes.

Kathryn E O'Harra et al.

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Three new isomeric 6FDA-based polyimide-ionenes, with imidazolium moieties and varying regiochemistry (para-, meta-, and ortho- connectivity), and composites with three different ionic liquids (ILs) have been developed as gas separation membranes. The structural-property relationships and gas separation behaviors of the

A new synthesis of amino acid-based enantiomerically pure substituted 2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxalines.

Krishnananda Samanta et al.

Organic & biomolecular chemistry, 8(12), 2823-2828 (2010-04-24)

A new series of enantiomerically pure 2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxalines were synthesized for the first time in twelve steps from 1-fluoro-2-nitrobenzene and S-amino acids with 13-20% overall yields. First use of intramolecular Mitsunobu cyclization for 1,2,3,4-tetrahydroquinoxalines followed by PPh(3)/I(2)/imidazole mediated 6-exo-tet cyclization were

Spectroscopic, electronic structure and natural bond orbital analysis of o-fluoronitrobenzene and p-fluoronitrobenzene: a comparative study.

V Arjunan et al.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 84(1), 196-209 (2011-10-14)

Experimental FTIR, FT-Raman and FT-NMR spectroscopic studies of o-fluoronitrobenzene and p-fluoronitrobenzene have been carried out. A detailed quantum chemical calculations have been performed using DFT/B3LYP method with 6-311++G** and 6-31G** basis sets. Complete vibrational analyses of the compounds were performed.

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