Methyl 4-Bromo-2-nitrobenzoate - CAS 158580-57-5

Name: Methyl 4-Bromo-2-nitrobenzoate
Brand: BOC Sciences
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Catalog:	BB011434
Product Name:	Methyl 4-Bromo-2-nitrobenzoate
CAS:	158580-57-5
Synonyms:	4-bromo-2-nitrobenzoic acid methyl ester; methyl 4-bromo-2-nitrobenzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 4-bromo-2-nitrobenzoate
Description:	Methyl 4-Bromo-2-nitrobenzoate (CAS# 158580-57-5) is a useful research chemical.
Molecular Weight:	260.04
Molecular Formula:	C8H6BrNO4
Canonical SMILES:	COC(=O)C1=C(C=C(C=C1)Br)[N+](=O)[O-]
InChI:	InChI=1S/C8H6BrNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3
InChI Key:	YTWDMAAPIWOIFZ-UHFFFAOYSA-N
Boiling Point:	327.6 °C at 760 mmHg
Density:	1.673 g/cm³
LogP:	2.66710

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[35153-16-3]C16H30O2
(Z)-10-Tetradecenyl Acetate
[1006443-01-1]C9H6N4O4
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2021209900-A1	Inhibitors of human immunodeficiency virus replication	20200415
CN-113004286-A	Tricyclic compounds as plasma kallikrein inhibitors and uses thereof	20191220
WO-2021121396-A1	Tricyclic compound that acts as plasma kallikrein inhibitor and use thereof	20191220
CN-110627775-A	Small molecule compound	20191024
WO-2021078023-A1	Small molecule compound	20191024

Complexity:	240
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	258.94802
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	258.94802
Rotatable Bond Count:	2
Topological Polar Surface Area:	72.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4