Methyl 2-bromo-4-nitrobenzoate

C8H6BrNO4CAS 100959-22-6260.04 g/mol

Open in Covalent MOL file
OON+OO−Br
Aryl halideEsterNitro

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 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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-methyl-4-nitrobenzoate62621-09-469 % similar Methyl 2-chloro-4-nitrobenzoate13324-11-367 % similar Methyl 2-methyl-5-nitrobenzoate77324-87-965 % similar Methyl 5-nitrosalicylate17302-46-464 % similar Methyl 2-fluoro-5-nitrobenzoate2965-22-264 % similar Methyl 2-methoxy-5-nitrobenzoate34841-11-764 % similar Methyl 2-amino-5-nitrobenzoate3816-62-464 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromo-2-methyl-3-nitrobenzoic acid107650-20-4 Methyl 4-bromo-3-nitrobenzoate2363-16-8 4-Bromomethyl-3-nitrobenzoic acid55715-03-2 Methyl 3-bromo-5-nitrobenzoate6307-87-5 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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