Methyl 3-bromo-5-nitrobenzoate

C₈H₆BrNO₄CAS 6307-87-5260.04 g/mol

Open in Covalent MOL file

Aryl halide Ester Nitro

Properties

Molecular formula: C₈H₆BrNO₄
Molar mass: 260.04 g/mol
Exact mass: 258.9480 Da
logP: 2.14Crippen estimate
Polar surface area: 69.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

6307-87-5

SMILES

COC(=O)C1=CC(=CC(=C1)Br)[N+](=O)[O-]

InChIKey

DDJCZBFPZLYREP-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrNO4/c1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-4H,1H3

Weigh it out

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Work with Methyl 3-bromo-5-nitrobenzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dimethyl 5-nitroisophthalate13290-96-580 % similar Methyl 3,5-dinitrobenzoate2702-58-180 % similar 1-Methyl 5-nitro-1,3-benzenedicarboxylate1955-46-067 % similar 3-Methoxycarbonyl-5-nitrophenylboronic acid117342-20-864 % similar Methyl 3-nitrobenzoate618-95-163 % similar Methyl 3,5-dibromobenzoate51329-15-863 % similar Dimethyl 5-bromoisophthalate51760-21-563 % similar Methyl 4-nitrobenzoate619-50-162 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Methyl 2-bromo-4-nitrobenzoate100959-22-6 5-Bromo-2-methyl-3-nitrobenzoic acid107650-20-4 Methyl 4-bromo-3-nitrobenzoate2363-16-8 4-Bromomethyl-3-nitrobenzoic acid55715-03-2 Methyl 2-bromo-5-nitrobenzoate6942-36-5 5'-Bromo-2'-hydroxy-3'-nitroacetophenone70978-54-0 Methyl 5-bromo-2-nitrobenzoate883554-93-6

Elsewhere

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