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338737

4-Bromo-3-nitroanisole

Name: 4-Bromo-3-nitroanisole
Brand: ALDRICH

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About This Item

Linear Formula:

BrC₆H₃(NO₂)OCH₃

CAS Number:

5344-78-5

Molecular Weight:

232.03

NACRES:

NA.22

PubChem Substance ID:

24860568

UNSPSC Code:

12352100

EC Number:

226-290-0

MDL number:

MFCD00051511

Assay:

97%

Form:

solid

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Properties

Quality Level

200

assay

97%

form

solid

bp

153-154 °C/13 mmHg (lit.)

mp

32-34 °C (lit.)

functional group

bromo, nitro

SMILES string

COc1ccc(Br)c(c1)[N+]([O-])=O

InChI

1S/C7H6BrNO3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3

InChI key

KCOBIBRGPCFIGF-UHFFFAOYSA-N

Description

General description

FT-IR and FT-Raman spectra of 4-bromo-3-nitroanisole have been studied.

Application

4-Bromo-3-nitroanisole was used in the synthesis of:

4-bromo-5-methoxyaniline
2-(4-methoxy-2-nitrophenylsulfanyl)benzoic acid
4-(1-diethylamino-4-pentylamino)-3-nitrochlorobenzene

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

235.4 °F - closed cup

flash_point_c

113 °C - closed cup

ppe

Eyeshields, Gloves, type N95 (US)

Regulatory Information

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Quantum mechanical study of the structure and vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizability, NBO and HOMO-LUMO studies of 4-bromo-3-nitroanisole.

V Balachandran et al.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 106, 284-298 (2013-02-19)

The FT-IR and FT-Raman spectra of 4-bromo-3-nitroanisole (BNA) molecule have been recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. Optimized geometrical structure, harmonic vibrational frequencies, intensities, reduced mass, force constants and depolarization ratio have been computed by ab

Synthesis of soluble polyarylenes containing alternating 4, 4'-(1, 1'-binaphthyl) and 4, 4'-(3, 3'-diphenyl) biphenyl structural units.

Percec V, et al.

Polymer Bull., 29(3-4), 271-276 (1992)

Some derivatives of 3-amino-4-(1-diethylamino-4-pentylamino)-chlorobenzene.

R L McKEE et al.

Journal of the American Chemical Society, 68(10), 1904-1904 (1946-10-01)

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Global Trade Item Number

SKU	GTIN
338737-5G	04061832088976