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330191

2-Bromo-3-nitrobenzoic acid

Name: 2-Bromo-3-nitrobenzoic acid
Brand: ALDRICH

technical grade, 90%

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About This Item

Linear Formula:

BrC₆H₃(NO₂)CO₂H

CAS Number:

573-54-6

Molecular Weight:

246.01

NACRES:

NA.22

PubChem Substance ID:

24859840

UNSPSC Code:

12352100

EC Number:

209-356-3

MDL number:

MFCD00074899

Assay:

90%

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Properties

grade

technical grade

assay

90%

mp

184-186 °C (lit.)

functional group

bromo, carboxylic acid, nitro

SMILES string

OC(=O)c1cccc(c1Br)[N+]([O-])=O

InChI

1S/C7H4BrNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)

InChI key

WTDJEGSXLFHZPY-UHFFFAOYSA-N

Description

Application

2-Bromo-3-nitrobenzoic acid was used in preparation of 3-substituted 5-nitroisocoumarins and 2-bromo-3-nitrobenzaldehyde.

pictograms

GHS07

signalword

Warning

hcodes

H315,H319,H335

pcodes

P261 - P264 - P271 - P280 - P302 + P352 - P305 + P351 + P338

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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One-pot tandem Hurtley-retro-Claisen-cyclisation reactions in the synthesis of 3-substituted analogues of 5-aminoisoquinolin-1-one (5-AIQ), a water-soluble inhibitor of PARPs.

Esther C Y Woon et al.

Bioorganic & medicinal chemistry, 21(17), 5218-5227 (2013-07-16)

Poly(ADP-ribose)polymerase-1 (PARP-1) is an important target for drug design for several therapeutic applications. 5-Aminoisoquinolin-1-one (5-AIQ) is a highly water-soluble lead compound; synthetic routes to 3-substituted analogues were explored. Tandem Hurtley coupling of β-diketones with 2-bromo-3-nitrobenzoic acid, retro-Claisen acyl cleavage and

Preparation and NMR analysis of 2, 6-heterodifunctional halobenzenes as precursors for substituted biphenyls

Sienkowska M, et al.

Tetrahedron, 56(2), 165-173 (2000)

Global Trade Item Number

SKU	GTIN
330191-1G	04061825584645