Methyl 2-Bromo-4-nitrobenzoate - CAS 100959-22-6

Catalog:	BB000401
Product Name:	Methyl 2-Bromo-4-nitrobenzoate
CAS:	100959-22-6
Synonyms:	2-bromo-4-nitrobenzoic acid methyl ester; methyl 2-bromo-4-nitrobenzoate

Technical Data

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Patents

Computed Properties

IUPAC Name:	methyl 2-bromo-4-nitrobenzoate
Description:	Methyl 2-Bromo-4-nitrobenzoate (CAS# 100959-22-6) is a useful research chemical.
Molecular Weight:	260.04
Molecular Formula:	C8H6BrNO4
Canonical SMILES:	COC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])Br
InChI:	InChI=1S/C8H6BrNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3
InChI Key:	XYMZAFDNPJLOTP-UHFFFAOYSA-N
Boiling Point:	339.2 °C at 760 mmHg
Density:	1.673 g/cm³
MDL:	MFCD07779271
LogP:	2.66710

Publication Number	Title	Priority Date
WO-2020126952-A1	Imidazopyrazine derivatives as antibacterial agents	20181217
WO-2020126953-A1	Novel imidazopyrazine derivatives as antibacterials	20181217
WO-2020126954-A1	Novel imidazopyrazine derivatives	20181217
WO-2020126956-A1	Imidazopyrazine derivatives as antibacterial agents	20181217
WO-2020127075-A1	Imidazopyrazine derivatives as antibacterials	20181217

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Related Functional Groups

Carbonyl Compounds

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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

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:	2.3