Methyl 2-bromo-4-nitrobenzoate

C₈H₆BrNO₄CAS 100959-22-6260.04 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
Melting point: 82–85 °C
logP: 2.14Crippen estimate
Polar surface area: 69.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Identifiers

CAS number

100959-22-6

SMILES

COC(=O)c1ccc([N+](=O)[O-])cc1Br

InChIKey

XYMZAFDNPJLOTP-UHFFFAOYSA-N

InChI

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

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Names and synonyms

2 names

Benzoic acid, 2-bromo-4-nitro-, methyl ester
2-Bromo-4-nitro-benzoic acid methyl ester

Work with Methyl 2-bromo-4-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 4-nitrophthalate610-22-074 % similar Methyl 2-chloro-4-nitrobenzoate13324-11-367 % similar Methyl 5-nitrosalicylate17302-46-464 % similar Methyl 2-methoxy-5-nitrobenzoate34841-11-764 % similar Methyl 2-chloro-5-nitrobenzoate6307-82-064 % similar Dimethyl nitroterephthalate5292-45-559 % similar 1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate18643-86-259 % similar Methyl 4-nitrobenzoate619-50-159 % similar

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

Same formula

5-Bromo-2-methyl-3-nitrobenzoic acid107650-20-4

Elsewhere

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